data_Co(bdp)_(CO2)0.37

_chemical_name_common             Co(bdp)(CO2)0.37
_chemical_name_systematic 	  ?
_chemical_melting_point           ? 
_chemical_formula_moiety          'C12 H8 Co N4, 0.74(C O2)' 
_chemical_formula_sum 	    	'C12.74 H8 Co N4 O1.48' 
_chemical_formula_weight          299.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
C C 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

# 1. POWDER SPECIMEN AND CRYSTAL DATA

_exptl_crystal_colour            purple
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15
_space_group_name_Hall           '-C 2yn'
_symmetry_cell_setting            monoclinic
_exptl_crystal_density_diffrn          ?
_diffrn_radiation_probe                x-ray
_diffrn_radiation_wavelength           0.45336 
_diffrn_ambient_temperature 		298
_diffrn_radiation_type			synchrotron
_cell_measurement_temperature          298
_cell_length_a  24.6998(60)
_cell_length_b  8.2115(23)
_cell_length_c  7.0889(17)
_cell_angle_alpha 90
_cell_angle_beta  90.237(41)
_cell_angle_gamma 90
_cell_volume 1437.78(64)
_cell_formula_units_Z                  4


loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 -x,-y,-z
2 -x,y,1/2-z
3 1/2-x,1/2-y,-z
4 1/2-x,1/2+y,1/2-z
5 x,-y,1/2+z
6 x,y,z
7 1/2+x,1/2-y,1/2+z
8 1/2+x,1/2+y,z

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

_pd_spec_size_axial              10 # perpendicular to 
# equatorial plane

_pd_spec_size_equat              0.5 # 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                
;
packed powder in quartz glass capillary
;
_pd_spec_mount_mode              transmission # options are 'reflection' 
# or 'transmission'

_pd_spec_shape                   cylinder # options are 'cylinder',
# 'flat_sheet' or 'irregular'

_pd_char_particle_morphology     ?
_pd_char_colour                  purple # use ICDD colour descriptions


# The next four fields are normally only needed for transmission experiments.
_exptl_absorpt_coefficient_mu    ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

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

# 2. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# This 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               
; Advanced Photon Source, Argonne National Laboratory
;

_diffrn_source_target            ?
_diffrn_measurement_device_type  custom
_diffrn_detector_type            'Perkin Elmer a-Si Flat Panel'
_pd_meas_scan_method             '?'
# options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
;  ?
;

# The following six items are used for angular dispersive measurements only.

_diffrn_radiation_monochromator  'DCM Si(111)'

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

_pd_meas_number_of_points        2499
_pd_meas_2theta_range_min        0.80
_pd_meas_2theta_range_max        17.923148
_pd_meas_2theta_range_inc        0.006852


# 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            ?

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

_computing_data_collection       ?
_computing_cell_refinement       'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'
_computing_data_reduction        ?
_computing_structure_solution    'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'
_computing_structure_refinement  'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'
_computing_molecular_graphics    ?
_computing_publication_material  'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'

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

# 3. REFINEMENT DATA

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

_pd_proc_ls_special_details      
; The use of a rigid body description for the ligand does not allow 
  the derivation of statistically  meaningful s.u.'s for their atoms.
  S.u.'s are available only for the position of the center of mass (X, Y, Z)
  and for the rotational angles (RX, RY, RZ) of the rigid body.
;

# The next three items are given as text
_pd_proc_ls_profile_function     'fundamental parameters approach'
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_prof_R_factor        0.066
_pd_proc_ls_prof_wR_factor       0.100
_pd_proc_ls_prof_wR_expected     0.025
_refine_ls_R_I_factor		 0.021

_refine_special_details          
; ?
;

_refine_ls_structure_factor_coef Inet
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      sigma
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     60
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
# The following item is 'CHI squared'
_refine_ls_goodness_of_fit_all   4.01

_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?
_refine_ls_shift/su_max          .01
_refine_ls_shift/su_mean         ?


# 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        0.8
_pd_proc_2theta_range_max        17.923148
_pd_proc_2theta_range_inc        0.006852


loop_
_pd_proc_wavelength
0.45336

_pd_block_diffractogram_id       ? # The id used for the block
# containing the powder 
# pattern profile (section 11).

# Give appropriate details in the next two text fields.
_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

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

# 4. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type


C1 C 8 0.283(2) 0.35(1) -0.11(1) 1 0.040(10) Uiso
C2 C 8 0.228(2) 0.35(1) -0.13(1) 1 0.040(10) Uiso
C3 C 8 0.193(2) 0.26(1) -0.02(1) 1 0.040(10) Uiso
C4 C 8 0.135(2) 0.29(1) -0.02(1) 1 0.040(10) Uiso
C5 C 8 0.099(2) 0.27(1) 0.13(1) 1 0.040(10) Uiso
C6 C 8 0.109(2) 0.37(1) -0.15(1) 1 0.040(10) Uiso
N1 N 8 0.047(2) 0.33(1) 0.09(1) 1 0.040(10) Uiso
N2 N 8 0.053(2) 0.39(1) -0.11(1) 1 0.040(10) Uiso
Co1 Co 4 0 0.468(2) 0.25 1 0.030(10) Uiso
H1 H 8 0.128162 0.417039 -0.276895 1 0.06 Uiso
H2 H 8 0.21053 0.426202 -0.240264 1 0.06 Uiso
H3 H 8 0.110146 0.213783 0.263767 1 0.06 Uiso
C1c C 8 0.018(6) -0.06(1) 0.07(2) 0.37(2) 0.50(10) Uiso
O1c O 8 0.010(6) -0.01(1) 0.31(2) 0.37(2) 0.50(10) Uiso
O2c O 8 0.046(6) -0.12(1) -0.05(2) 0.37(2) 0.50(10) Uiso
H4 H 8 0.192039 0.0671539 0.192259 1 0.06 Uiso

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

#5. MOLECULAR GEOMETRY

loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag

N1	N2	1.53(9)		1.555	N
C1	C3	2.43(8)		1.555	N

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_publ_flag

Co1	N1	N2	114(5)	N
Co1	N1	C1	134(3)	N


#END
















