data_MOF-1A

# 1. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                  'mpcaPtCo_Activated_298K'
# Get _chemical_formula_moiety using checkCIF
_chemical_formula_moiety               'C26 Cl2 Co1 N5 O8 Pt2 S4, 1(C2 N)'
_chemical_formula_structural           '?'
_chemical_formula_analytical           '?'
_chemical_formula_sum                  'C28 Cl2 Co1 N6 O8 Pt2 S4'
_chemical_formula_weight               1196.606
_chemical_melting_point                ?
_chemical_compound_source              ?     # for minerals and
                                             # natural products

loop_
   _atom_type_symbol
   _atom_type_description
   _atom_type_scat_dispersion_real
   _atom_type_scat_dispersion_imag
   _atom_type_scat_source
C   C      0.0016  0.0010  'International Tables for Crystallography, Vol. C'
Cl  Cl     0.1070  0.1063  'International Tables for Crystallography, Vol. C'
Co  Co     0.3173  0.6750  'International Tables for Crystallography, Vol. C'
N   N      0.0034  0.0021  'International Tables for Crystallography, Vol. C'
O   O      0.0064  0.0039  'International Tables for Crystallography, Vol. C'
Pt  Pt    -0.6490  6.0628  'International Tables for Crystallography, Vol. C'
S   S      0.0883  0.0825  'International Tables for Crystallography, Vol. C'

#===============================================================================
# 2. POWDER SPECIMEN AND CRYSTAL DATA

_space_group_crystal_system            monoclinic
_space_group_name_H-M_alt              'P 21/n'
_space_group_name_Hall                '-P 2yn'
_space_group_IT_number                 14

loop_
   _space_group_symop_id
   _space_group_symop_operation_xyz
  1   x,y,z
  2   -x+1/2,y+1/2,-z+1/2
  3   -x,-y,-z
  4   x+1/2,-y+1/2,z+1/2

_cell_length_a                         17.728(2)
_cell_length_b                         9.0528(7)
_cell_length_c                         30.253(4)
_cell_angle_alpha                      90
_cell_angle_beta                       106.52(1)
_cell_angle_gamma                      90
_cell_volume                           4654.9(9)
# If checkCIF gives a different Z value, change both
# _chemical_formula_sum and _chemical_formula_weight.
_cell_formula_units_Z                  4
_cell_measurement_temperature          298(2)

_cell_special_details
?

_exptl_crystal_description             powder
_exptl_crystal_colour                  dark_red
_exptl_crystal_density_diffrn          1.7074
_exptl_crystal_density_meas            ?
_exptl_crystal_density_method          'not measured'
_exptl_crystal_F_000                   2220.00

# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial                    ?       # perpendicular to
                                               # equatorial plane

_pd_spec_size_equat                    ?       # parallel to
                                               # scattering vector
                                               # in transmission

_pd_spec_size_thick                    ?       # parallel to
                                               # scattering vector
                                               # in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                              # This field should be
                                               # used to give details of the
                                               # container.
; ?
;
_pd_spec_mount_mode                    transmission

_pd_spec_shape                         cylinder

_pd_char_particle_morphology           powder
_pd_char_colour                        ?

# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min.  The pressure at which the sample was
# prepared is in kPa.  The temperature of preparation is in K.

_pd_prep_cool_rate                     ?
_pd_prep_pressure                      ?
_pd_prep_temperature                   ?

_exptl_absorpt_coefficient_mu          3.924
# The next four fields are normally only needed for transmission experiments.
_exptl_absorpt_correction_type         ?       # include if applicable
_exptl_absorpt_process_details         ?       # include if applicable
_exptl_absorpt_correction_T_min        ?       # include if applicable
_exptl_absorpt_correction_T_max        ?       # include if applicable

#===============================================================================

# 3. EXPERIMENTAL DATA

_exptl_special_details
; ?
;

# The following item is used to identify the equipment used to record
# the powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location
; ?
;
_pd_calibration_special_details           # description of the method used
                                          # to calibrate the instrument
; ?
;

_diffrn_ambient_temperature           298(2)
_diffrn_source                        'SPring-8, BL02B2'
_diffrn_source_target                 ?
_diffrn_source_type                   ?
_diffrn_radiation_type                'synchrotron'
_diffrn_measurement_device_type       'debye-scherrer'
_diffrn_detector                      'imaging plate'
_diffrn_detector_type                 ?

_pd_meas_scan_method                  step    # options are 'step', 'cont',
                                              #' 'tof', 'fixed' or
                                              # 'disp' (= dispersive)
_pd_meas_special_details
; ?
;

_diffrn_radiation_wavelength          0.580160
_diffrn_radiation_monochromator       Si(111)

# The following four items give details of the measured (not processed)
# powder pattern.  Angles are in degrees.

_pd_meas_number_of_points             4851
_pd_meas_2theta_range_min               1.5000
_pd_meas_2theta_range_max              50.0000
_pd_meas_2theta_range_inc               0.0100

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec               ?
_pd_instr_dist_spec/detc              ?
_pd_meas_2theta_fixed                 ?

#===============================================================================

# 4. REFINEMENT DATA

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details
; ?
;

# The next three items are given as text.

_pd_calc_method                     'Rietveld Refinement'

_pd_proc_ls_profile_function        'split pseudo-Voigt function'
_pd_proc_ls_background_function     'Legendre polynomials'
_pd_proc_ls_pref_orient_corr
; ?
;
# Replace '; ?' with the following four lines for the March-Dollase function:
#; $P_k = \sum_{j=1}^{m_k} \frac{1}{m_k}
#\left( r^2 \cos^2 \alpha_j +r^{-1}\ sin^2 \alpha_j \right)^{-3/2}$
#with a preferred-orientation vector, (hkl),
#and <i>r</i> = 1.0(0)

_pd_proc_ls_prof_R_factor           0.03914
_pd_proc_ls_prof_wR_factor          0.06051
_pd_proc_ls_prof_wR_expected        0.05227
_refine_ls_R_I_factor               0.05200
_refine_ls_R_Fsqd_factor            0.01646
_refine_ls_R_factor_all             0.01653

_refine_special_details
; ?
;

_refine_ls_matrix_type              full
_refine_ls_weighting_scheme         sigma
_refine_ls_weighting_details        1/yi
# The following line must be commented out in the absence of H atoms.
#_refine_ls_hydrogen_treatment      ?
_refine_ls_extinction_method        none
_refine_ls_extinction_coef          ?
_refine_ls_number_parameters        448
_refine_ls_number_restraints        167
_refine_ls_number_constraints       0

# The following item is the same as CHI, the square root of 'CHI squared'
_refine_ls_goodness_of_fit_all      1.1577

_refine_ls_restrained_S_all         ?
# The following item can be obtained by setting NPRINT at 2 in *.ins.
_refine_ls_shift/su_max             0.0
_refine_ls_shift/su_mean            ?

_refine_diff_density_max            0.0
_refine_diff_density_min            0.0

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the
# intensities used in the refinement.

_pd_proc_2theta_range_min             1.5000
_pd_proc_2theta_range_max            50.0000
_pd_proc_2theta_range_inc             0.0100
_pd_proc_wavelength                 ?


# Each refinement must be accompanied by a listing of the powder data
# in CIF format. Each listing should be sent as a separate file consisting
# of one data block containing a single powder profile. The value of
# _pd_block_diffractogram_id is used to associate each refinement with
# its corresponding powder profile, since it must match the value
# of _pd_block_id in the file containing the powder data. A template
# for supplying powder data in CIF format is available by ftp at
# ftp://ftp.iucr.org/pub/rietdataform.cif and an example is given
# at ftp://ftp.iucr.org/pub/rietdataxmpl.cif.

_pd_block_diffractogram_id          ?

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions      ?
_pd_proc_info_data_reduction        ?

# The following items are used to identify the programs used.

_computing_data_collection          ?
_computing_cell_refinement          'RIETAN-FP (Izumi and Momma, 2007)'
_computing_data_reduction           ?
_computing_structure_solution       ?
_computing_structure_refinement     'RIETAN-FP (Izumi and Momma, 2007)'
_computing_molecular_graphics       'VESTA (Momma and Izumi, 2008)'
_computing_publication_material     ?

#===============================================================================

# 5. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
   _atom_site_label
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_occupancy
   _atom_site_symmetry_multiplicity
   _atom_site_Wyckoff_symbol
   _atom_site_adp_type
   _atom_site_U_iso_or_equiv
   _atom_site_type_symbol
Pt1     0.776(1)    0.577(3)   -0.0195(8)   1            4 e Uiso  0.00253    Pt
Pt2     0.769(1)    0.460(3)    0.0569(7)   1            4 e Uiso  0.00253    Pt
Co1     0.511(4)    0.956(9)    0.207(2)    1            4 e Uiso  0.00253    Co
Cl1     0.793(8)    0.69(1)    -0.095(4)    1            4 e Uiso  0.00507    Cl
Cl2     0.752(6)    0.35(1)     0.129(4)    1            4 e Uiso  0.00507    Cl
S1      0.794(9)    0.79(1)     0.020(5)    1            4 e Uiso  0.00507    S
S2      0.912(7)    0.53(1)     0.013(4)    1            4 e Uiso  0.00507    S
S3      0.810(8)    0.25(1)     0.029(5)    1            4 e Uiso  0.00507    S
S4      0.639(7)    0.40(2)     0.011(4)    1            4 e Uiso  0.00507    S
O1      0.60(2)     0.87(3)     0.186(9)    1            4 e Uiso  0.00887    O
O2      0.63(2)     0.63(3)     0.19(1)     1            4 e Uiso  0.00887    O
O3      1.05(2)     0.47(3)     0.25(1)     1            4 e Uiso  0.00887    O
O4      0.93(2)     0.40(3)     0.231(9)    1            4 e Uiso  0.00887    O
O5      0.76(2)     0.47(3)    -0.192(9)    1            4 e Uiso  0.00887    O
O6      0.75(2)     0.23(4)    -0.20(1)     1            4 e Uiso  0.00887    O
O7      0.57(2)     0.93(3)    -0.160(8)    1            4 e Uiso  0.00887    O
O8      0.46(2)     0.82(3)    -0.183(9)    1            4 e Uiso  0.00887    O
N1      0.73(2)     0.65(4)     0.08(1)     1            4 e Uiso  0.00887    N
N2      0.88(2)     0.50(4)     0.10(1)     1            4 e Uiso  0.00887    N
N3      0.76(2)     0.39(4)    -0.05(1)     1            4 e Uiso  0.00887    N
N4      0.66(2)     0.62(4)    -0.05(1)     1            4 e Uiso  0.00887    N
N5      0.46(2)     0.74(4)     0.22(1)     1            4 e Uiso  0.00887    N
N6      0.74(2)     0.37(4)    -0.27(1)     1            4 e Uiso  0.00887    N
C1      0.75(3)     0.78(5)     0.07(2)     1            4 e Uiso  0.00887    C
C2      0.73(2)     0.91(5)     0.09(2)     1            4 e Uiso  0.00887    C
C3      0.69(3)     0.90(5)     0.12(1)     1            4 e Uiso  0.00887    C
C4      0.66(3)     0.77(6)     0.13(2)     1            4 e Uiso  0.00887    C
C5      0.68(3)     0.64(5)     0.11(1)     1            4 e Uiso  0.00887    C
C6      0.62(3)     0.75(5)     0.17(2)     1            4 e Uiso  0.00887    C
C7      0.94(3)     0.53(6)     0.08(2)     1            4 e Uiso  0.00887    C
C8      1.01(3)     0.54(6)     0.10(2)     1            4 e Uiso  0.00887    C
C9      1.03(3)     0.53(5)     0.15(2)     1            4 e Uiso  0.00887    C
C10     0.97(3)     0.50(5)     0.17(2)     1            4 e Uiso  0.00887    C
C11     0.89(2)     0.48(5)     0.14(2)     1            4 e Uiso  0.00887    C
C12     0.98(3)     0.47(5)     0.22(2)     1            4 e Uiso  0.00887    C
C13     0.79(3)     0.27(6)    -0.03(2)     1            4 e Uiso  0.00887    C
C14     0.81(3)     0.15(5)    -0.06(2)     1            4 e Uiso  0.00887    C
C15     0.80(3)     0.17(6)    -0.11(2)     1            4 e Uiso  0.00887    C
C16     0.77(3)     0.31(5)    -0.13(2)     1            4 e Uiso  0.00887    C
C17     0.75(3)     0.41(6)    -0.10(2)     1            4 e Uiso  0.00887    C
C18     0.76(3)     0.34(5)    -0.18(2)     1            4 e Uiso  0.00887    C
C19     0.61(3)     0.52(6)    -0.04(2)     1            4 e Uiso  0.00887    C
C20     0.53(3)     0.53(6)    -0.07(2)     1            4 e Uiso  0.00887    C
C21     0.51(2)     0.63(6)    -0.10(2)     1            4 e Uiso  0.00887    C
C22     0.56(3)     0.72(6)    -0.11(2)     1            4 e Uiso  0.00887    C
C23     0.64(3)     0.71(5)    -0.09(2)     1            4 e Uiso  0.00887    C
C24     0.53(3)     0.83(5)    -0.15(2)     1            4 e Uiso  0.00887    C
C25     0.52(2)     0.61(4)     0.24(1)     1            4 e Uiso  0.00887    C
C26     0.39(3)     0.70(5)     0.19(2)     1            4 e Uiso  0.00887    C
C27     0.68(2)     0.48(5)    -0.30(1)     1            4 e Uiso  0.00887    C
C28     0.81(2)     0.39(5)    -0.28(2)     1            4 e Uiso  0.00887    C

#===============================================================================

# 6. GEOMETRICAL PARAMETERS

_geom_special_details             ?

loop_
   _geom_bond_atom_site_label_1
   _geom_bond_atom_site_label_2
   _geom_bond_distance
   _geom_bond_site_symmetry_1
   _geom_bond_site_symmetry_2
   _geom_bond_publ_flag
Pt1        N3          2.0(3)       .   1_555  ?
Pt1        N4          2.0(4)       .   1_555  ?
Pt1        S1          2.3(1)       .   1_555  ?
Pt1        S2          2.4(1)       .   1_555  ?
Pt1        Pt2         2.58(3)      .   1_555  ?
Pt1        Cl1         2.6(1)       .   1_555  ?
Pt2        N2          2.0(4)       .   1_555  ?
Pt2        N1          2.1(4)       .   1_555  ?
Pt2        S3          2.3(1)       .   1_555  ?
Pt2        S4          2.4(1)       .   1_555  ?
Pt2        Cl2         2.5(1)       .   1_555  ?
Co1        O4          1.9(3)       .   2_655  ?
Co1        O1          2.0(3)       .   1_555  ?
Co1        O3          2.0(3)       .   2_655  ?
Co1        N5          2.3(3)       .   1_555  ?
S1         C1          1.8(6)       .   1_555  ?
S2         C7          1.8(5)       .   1_555  ?
S3         C13         1.8(5)       .   1_555  ?
S4         C19         1.8(5)       .   1_555  ?
O1         C6          1.3(5)       .   1_555  ?
O2         C6          1.3(5)       .   1_555  ?
O3         C12         1.2(4)       .   1_555  ?
O4         C12         1.2(5)       .   1_555  ?
O5         C18         1.3(5)       .   1_555  ?
O6         C18         1.2(5)       .   1_555  ?
O7         C24         1.2(5)       .   1_555  ?
O8         C24         1.3(6)       .   1_555  ?
N1         C1          1.4(5)       .   1_555  ?
N1         C5          1.4(5)       .   1_555  ?
N2         C7          1.3(4)       .   1_555  ?
N2         C11         1.4(4)       .   1_555  ?
N3         C13         1.3(5)       .   1_555  ?
N3         C17         1.4(5)       .   1_555  ?
N4         C19         1.3(5)       .   1_555  ?
N4         C23         1.4(6)       .   1_555  ?
N5         C26         1.4(5)       .   1_555  ?
N5         C25         1.5(5)       .   1_555  ?
N6         C28         1.4(5)       .   1_555  ?
N6         C27         1.5(5)       .   1_555  ?
C1         C2          1.4(6)       .   1_555  ?
C2         C3          1.4(5)       .   1_555  ?
C3         C4          1.4(6)       .   1_555  ?
C4         C5          1.4(6)       .   1_555  ?
C4         C6          1.5(6)       .   1_555  ?
C7         C8          1.4(5)       .   1_555  ?
C8         C9          1.4(5)       .   1_555  ?
C9         C10         1.3(5)       .   1_555  ?
C10        C11         1.4(5)       .   1_555  ?
C10        C12         1.5(5)       .   1_555  ?
C13        C14         1.4(5)       .   1_555  ?
C14        C15         1.4(6)       .   1_555  ?
C15        C16         1.4(6)       .   1_555  ?
C16        C17         1.4(5)       .   1_555  ?
C16        C18         1.5(6)       .   1_555  ?
C19        C20         1.4(5)       .   1_555  ?
C20        C21         1.4(5)       .   1_555  ?
C21        C22         1.3(6)       .   1_555  ?
C22        C23         1.4(5)       .   1_555  ?
C22        C24         1.6(6)       .   1_555  ?

loop_
   _geom_angle_atom_site_label_1
   _geom_angle_atom_site_label_2
   _geom_angle_atom_site_label_3
   _geom_angle
   _geom_angle_site_symmetry_1
   _geom_angle_site_symmetry_2
   _geom_angle_site_symmetry_3
   _geom_angle_publ_flag
N4         Pt1        N3          88(6)         1_555  .   1_555  ?
N4         Pt1        S2          178(2)        1_555  .   1_555  ?
N4         Pt1        S1          93(1)         1_555  .   1_555  ?
N4         Pt1        Cl1         85(2)         1_555  .   1_555  ?
N4         Pt1        Pt2         99(1)         1_555  .   1_555  ?
N3         Pt1        S2          92.4(1)       1_555  .   1_555  ?
N3         Pt1        S1          180(5)        1_555  .   1_555  ?
N3         Pt1        Cl1         84(2)         1_555  .   1_555  ?
N3         Pt1        Pt2         95(2)         1_555  .   1_555  ?
S2         Pt1        S1          87(5)         1_555  .   1_555  ?
S2         Pt1        Cl1         94(4)         1_555  .   1_555  ?
S2         Pt1        Pt2         82(3)         1_555  .   1_555  ?
S1         Pt1        Cl1         96(4)         1_555  .   1_555  ?
S1         Pt1        Pt2         85(4)         1_555  .   1_555  ?
Cl1        Pt1        Pt2         176(3)        1_555  .   1_555  ?
N1         Pt2        N2          92(5)         1_555  .   1_555  ?
N1         Pt2        S4          90(10)        1_555  .   1_555  ?
N1         Pt2        S3          176(1)        1_555  .   1_555  ?
N1         Pt2        Cl2         85(2)         1_555  .   1_555  ?
N1         Pt2        Pt1         94(1)         1_555  .   1_555  ?
N2         Pt2        S4          178(2)        1_555  .   1_555  ?
N2         Pt2        S3          91(1)         1_555  .   1_555  ?
N2         Pt2        Cl2         84.2(2)       1_555  .   1_555  ?
N2         Pt2        Pt1         99.6(1)       1_555  .   1_555  ?
S4         Pt2        S3          88(5)         1_555  .   1_555  ?
S4         Pt2        Cl2         94(4)         1_555  .   1_555  ?
S4         Pt2        Pt1         82(3)         1_555  .   1_555  ?
S3         Pt2        Cl2         96(4)         1_555  .   1_555  ?
S3         Pt2        Pt1         85(3)         1_555  .   1_555  ?
Cl2        Pt2        Pt1         176(3)        1_555  .   1_555  ?
O1         Co1        N5          96(3)         1_555  .   1_555  ?
O1         Co1        O4          89(2)         1_555  .   2_655  ?
O1         Co1        O3          152(3)        1_555  .   2_655  ?
O1         Co1        C12         122(5)        1_555  .   2_655  ?
O1         Co1        C26         105(4)        1_555  .   1_555  ?
N5         Co1        O4          72(3)         1_555  .   2_655  ?
N5         Co1        O3          67(3)         1_555  .   2_655  ?
N5         Co1        C12         76(6)         1_555  .   2_655  ?
N5         Co1        C26         24(3)         1_555  .   1_555  ?
O4         Co1        O3          65(2)         2_655  .   2_655  ?
O4         Co1        C12         34(2)         2_655  .   2_655  ?
O4         Co1        C26         94(6)         2_655  .   1_555  ?
O3         Co1        C12         34(2)         2_655  .   2_655  ?
O3         Co1        C26         68(2)         2_655  .   1_555  ?
C12        Co1        C26         90(4)         2_655  .   1_555  ?
C1         S1         Pt1         109(7)        1_555  .   1_555  ?
C1         S1         C2          25(7)         1_555  .   1_555  ?
C1         S1         N1          25(7)         1_555  .   1_555  ?
Pt1        S1         C2          133(1)        1_555  .   1_555  ?
Pt1        S1         N1          80(10)        1_555  .   1_555  ?
C2         S1         N1          50(4)         1_555  .   1_555  ?
C7         S2         Pt1         110(7)        1_555  .   1_555  ?
C7         S2         N2          25(7)         1_555  .   1_555  ?
Pt1        S2         C8          133.0(7)      1_555  .   1_555  ?
Pt1        S2         N2          86(8)         1_555  .   1_555  ?
C8         S2         N2          50(2)         1_555  .   1_555  ?
C13        S3         Pt2         109(8)        1_555  .   1_555  ?
C13        S3         N3          25(7)         1_555  .   1_555  ?
Pt2        S3         C14         133(1)        1_555  .   1_555  ?
Pt2        S3         N3          84(9)         1_555  .   1_555  ?
C14        S3         N3          50(1)         1_555  .   1_555  ?
C19        S4         Pt2         110(9)        1_555  .   1_555  ?
C19        S4         N4          24(9)         1_555  .   1_555  ?
Pt2        S4         C20         135(2)        1_555  .   1_555  ?
Pt2        S4         N4          86(9)         1_555  .   1_555  ?
C20        S4         N4          49(3)         1_555  .   1_555  ?
Co1        O1         O2          123(6)        1_555  .   1_555  ?
Co1        O1         C3          146(8)        1_555  .   1_555  ?
O2         O1         C4          62(8)         1_555  .   1_555  ?
O2         O1         C3          88(8)         1_555  .   1_555  ?
C4         O1         C3          29(4)         1_555  .   1_555  ?
O1         O2         C4          62(7)         1_555  .   1_555  ?
O1         O2         C5          91(5)         1_555  .   1_555  ?
C4         O2         C5          29(4)         1_555  .   1_555  ?
O4         O3         C10         60(7)         1_555  .   1_555  ?
O4         O3         Co1         55(1)         1_555  .   2_645  ?
O4         O3         C9          88(5)         1_555  .   1_555  ?
C10        O3         C9          28(2)         1_555  .   1_555  ?
Co1        O3         C9          139(7)        2_645  .   1_555  ?
C12        O4         Co1         85(4)         1_555  .   2_645  ?
Co1        O4         O3          60(9)         2_645  .   1_555  ?
Co1        O4         C11         147(9)        2_645  .   1_555  ?
O3         O4         C10         70(10)        1_555  .   1_555  ?
O3         O4         C11         97(7)         1_555  .   1_555  ?
C10        O4         C11         32(5)         1_555  .   1_555  ?
O6         O5         C16         61(6)         1_555  .   1_555  ?
O6         O5         N6          59(3)         1_555  .   1_555  ?
O6         O5         C17         88(6)         1_555  .   1_555  ?
C16        O5         N6          121(8)        1_555  .   1_555  ?
C16        O5         C17         28(1)         1_555  .   1_555  ?
N6         O5         C17         146(8)        1_555  .   1_555  ?
O5         O6         C16         63(9)         1_555  .   1_555  ?
O5         O6         C15         90(8)         1_555  .   1_555  ?
C16        O6         C15         29(3)         1_555  .   1_555  ?
O8         O7         C22         66(9)         1_555  .   1_555  ?
O8         O7         C23         94(8)         1_555  .   1_555  ?
C22        O7         C23         28(4)         1_555  .   1_555  ?
C24        O8         O7          31(6)         1_555  .   1_555  ?
O7         O8         C22         63(7)         1_555  .   1_555  ?
O7         O8         C21         89(5)         1_555  .   1_555  ?
C22        O8         C21         27(4)         1_555  .   1_555  ?
Pt2        N1         C2          149(4)        1_555  .   1_555  ?
Pt2        N1         S1          85(5)         1_555  .   1_555  ?
C2         N1         C4          60(9)         1_555  .   1_555  ?
C2         N1         S1          67(6)         1_555  .   1_555  ?
C2         N1         C3          30(2)         1_555  .   1_555  ?
C4         N1         C3          29(4)         1_555  .   1_555  ?
S1         N1         C3          97(6)         1_555  .   1_555  ?
Pt2        N2         S2          85(3)         1_555  .   1_555  ?
C8         N2         S2          67(6)         1_555  .   1_555  ?
C8         N2         C9          31(2)         1_555  .   1_555  ?
C10        N2         C9          29(4)         1_555  .   1_555  ?
S2         N2         C9          98(6)         1_555  .   1_555  ?
Pt1        N3         C16         136(5)        1_555  .   1_555  ?
Pt1        N3         S3          88(4)         1_555  .   1_555  ?
Pt1        N3         C15         150(10)       1_555  .   1_555  ?
C16        N3         C14         61(7)         1_555  .   1_555  ?
C16        N3         S3          130(10)       1_555  .   1_555  ?
C16        N3         C15         30(2)         1_555  .   1_555  ?
C14        N3         S3          67.8(1)       1_555  .   1_555  ?
C14        N3         C15         30(5)         1_555  .   1_555  ?
S3         N3         C15         98(9)         1_555  .   1_555  ?
Pt1        N4         S4          85(4)         1_555  .   1_555  ?
C22        N4         C21         29(4)         1_555  .   1_555  ?
C20        N4         S4          67(9)         1_555  .   1_555  ?
C20        N4         C21         30(3)         1_555  .   1_555  ?
S4         N4         C21         97(8)         1_555  .   1_555  ?
C28        N6         O6          72(5)         1_555  .   2_654  ?
C27        N6         O6          45(3)         1_555  .   2_654  ?
O5         N6         O6          80(3)         1_555  .   2_654  ?
C5         C1         C4          30(5)         1_555  .   1_555  ?
C3         C1         C4          28(4)         1_555  .   1_555  ?
C4         C2         C5          31(5)         1_555  .   1_555  ?
N1         C2         S1          63(8)         1_555  .   1_555  ?
N1         C2         C5          31(3)         1_555  .   1_555  ?
S1         C2         C5          94(9)         1_555  .   1_555  ?
C5         C3         C1          59(7)         1_555  .   1_555  ?
C5         C3         C6          60(10)        1_555  .   1_555  ?
C5         C3         O1          90(9)         1_555  .   1_555  ?
C5         C3         N1          30(3)         1_555  .   1_555  ?
C1         C3         N1          29(3)         1_555  .   1_555  ?
C6         C3         O1          27(2)         1_555  .   1_555  ?
C6         C3         N1          93(1)         1_555  .   1_555  ?
O1         C3         N1          120(10)       1_555  .   1_555  ?
O1         C4         O2          56(8)         1_555  .   1_555  ?
C2         C4         C1          30(6)         1_555  .   1_555  ?
N1         C4         C1          29(2)         1_555  .   1_555  ?
C1         C5         C3          63(8)         1_555  .   1_555  ?
C1         C5         C2          31(4)         1_555  .   1_555  ?
C3         C5         C6          62(9)         1_555  .   1_555  ?
C3         C5         C2          31(2)         1_555  .   1_555  ?
C3         C5         O2          85(9)         1_555  .   1_555  ?
C6         C5         O2          27(2)         1_555  .   1_555  ?
C5         C6         C3          55.2(7)       1_555  .   1_555  ?
C10        C8         N2          61(8)         1_555  .   1_555  ?
C10        C8         C11         31(3)         1_555  .   1_555  ?
N2         C8         S2          63(6)         1_555  .   1_555  ?
N2         C8         C11         30.0(9)       1_555  .   1_555  ?
C11        C9         N2          30(2)         1_555  .   1_555  ?
C12        C9         O3          26(2)         1_555  .   1_555  ?
C8         C10        C7          31(2)         1_555  .   1_555  ?
O4         C10        O3          54(7)         1_555  .   1_555  ?
N2         C10        C7          29(2)         1_555  .   1_555  ?
C9         C11        C8          31(3)         1_555  .   1_555  ?
C12        C11        O4          27(1)         1_555  .   1_555  ?
C17        C13        C16         29(3)         1_555  .   1_555  ?
C15        C13        C16         30(4)         1_555  .   1_555  ?
C16        C14        C17         30(3)         1_555  .   1_555  ?
N3         C14        S3          63(7)         1_555  .   1_555  ?
N3         C14        C17         31(3)         1_555  .   1_555  ?
C17        C15        N3          31(1)         1_555  .   1_555  ?
C13        C15        N3          29(4)         1_555  .   1_555  ?
C18        C15        O6          25(2)         1_555  .   1_555  ?
O6         C16        O5          55(6)         1_555  .   1_555  ?
C14        C16        C13         30(4)         1_555  .   1_555  ?
N3         C16        C13         28(1)         1_555  .   1_555  ?
C13        C17        C14         31(3)         1_555  .   1_555  ?
C15        C17        C14         31(3)         1_555  .   1_555  ?
C18        C17        O5          27(2)         1_555  .   1_555  ?
C23        C19        C22         30(4)         1_555  .   1_555  ?
C21        C19        C22         28(5)         1_555  .   1_555  ?
C22        C20        C23         32(4)         1_555  .   1_555  ?
N4         C20        S4          64(8)         1_555  .   1_555  ?
N4         C20        C23         32(5)         1_555  .   1_555  ?
C19        C21        N4          28(2)         1_555  .   1_555  ?
C23        C21        N4          31(4)         1_555  .   1_555  ?
C24        C21        O8          27(6)         1_555  .   1_555  ?
N4         C21        O8          122(2)        1_555  .   1_555  ?
C24        C22        O7          25(5)         1_555  .   1_555  ?
O7         C22        O8          51(6)         1_555  .   1_555  ?
O7         C22        C19         155(2)        1_555  .   1_555  ?
N4         C22        C19         28(3)         1_555  .   1_555  ?
C19        C23        C20         31(3)         1_555  .   1_555  ?
C21        C23        C20         31(3)         1_555  .   1_555  ?
C24        C23        O7          24(2)         1_555  .   1_555  ?
C21        C24        C23         50(10)        1_555  .   1_555  ?
N5         C25        C26         31(9)         1_555  .   1_555  ?
C25        C26        Co1         68(6)         1_555  .   1_555  ?
N6         C27        C28         33.7(8)       1_555  .   1_555  ?

# 7. TEXT

# start Validation Reply Form
_vrf_PLAT342_MOF-1A
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.705 Ang.
RESPONSE: ...
The crystal structure was solved by Rietveld refinement.
;
_vrf_PLAT602_MOF-1A
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure ! Info
RESPONSE: ...
This is an activated form of the present compound.
;

# end Validation Reply Form

