 
data_mo_20180201_RMDX_1_100K_0m_a
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'I3 V' 
_chemical_formula_weight          431.64

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'I'  'I'  -0.4742   1.8119
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'V'  'V'   0.3005   0.5294
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            12
_space_group_name_H-M_alt         'C 2/m'
_space_group_name_Hall            '-C 2y'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y, -z'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z'
 '-x, -y, -z'
 'x, -y, z'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z'
 
_cell_length_a                    6.8416(3)
_cell_length_b                    11.8387(6)
_cell_length_c                    6.9502(4)
_cell_angle_alpha                 90
_cell_angle_beta                  108.558(2)
_cell_angle_gamma                 90
_cell_volume                      533.66(5)
_cell_formula_units_Z             4
_cell_measurement_temperature     273(2)
_cell_measurement_reflns_used     6216
_cell_measurement_theta_min       3.09
_cell_measurement_theta_max       28.30
 
_exptl_crystal_description        bulk
_exptl_crystal_colour             black
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     5.372          
_exptl_crystal_F_000              728
_exptl_transmission_factor_min    0.0134
_exptl_transmission_factor_max    0.0479
_exptl_crystal_size_max           0.37
_exptl_crystal_size_mid           0.28
_exptl_crystal_size_min           0.03
_exptl_absorpt_coefficient_mu     19.031
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    "multi scans"
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       273(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    ?
_diffrn_measurement_device_type   "BRUKER D8 VENTURE"
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             4901
_diffrn_reflns_av_unetI/netI      0.0338
_diffrn_reflns_av_R_equivalents   0.0417
_diffrn_reflns_limit_h_min        -9
_diffrn_reflns_limit_h_max        9
_diffrn_reflns_limit_k_min        -15
_diffrn_reflns_limit_k_max        15
_diffrn_reflns_limit_l_min        -9
_diffrn_reflns_limit_l_max        9
_diffrn_reflns_theta_min          3.092
_diffrn_reflns_theta_max          28.298
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.984
_diffrn_measured_fraction_theta_full  0.979
_diffrn_reflns_Laue_measured_fraction_max    0.984
_diffrn_reflns_Laue_measured_fraction_full   0.979
_diffrn_reflns_point_group_measured_fraction_max   0.984
_diffrn_reflns_point_group_measured_fraction_full  0.979
_reflns_number_total              681
_reflns_number_gt                 675
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1366P)²+29.5454P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    .
_refine_ls_hydrogen_treatment     undef
_refine_ls_extinction_method      'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef        0.0061(13)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          681
_refine_ls_number_parameters      22
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0724
_refine_ls_R_factor_gt            0.0723
_refine_ls_wR_factor_ref          0.1828
_refine_ls_wR_factor_gt           0.1827
_refine_ls_goodness_of_fit_ref    1.025
_refine_ls_restrained_S_all       1.025
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
I001 I 0.25103(10) 0.32498(8) 0.23547(13) 0.0163(5) Uani 1 1 d . . . . .
I002 I 0.2255(2) 0 0.23895(15) 0.0167(5) Uani 1 2 d S T P . .
V003 V 0 0.16658(18) 0 0.0136(7) Uani 1 2 d S T P . .

loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
I001 0.0155(6) 0.0155(6) 0.0191(6) 0.0011(2) 0.0070(4) 0.0012(2)
I002 0.0163(7) 0.0138(7) 0.0193(7) 0.000 0.0047(4) 0.000
V003 0.0115(13) 0.0109(12) 0.0197(14) 0.000 0.0068(10) 0.000
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
I001 V003 2.7122(17) 
I001 V003 2.7138(8) 
I002 V003 2.7195(18) 
I002 V003 2.7195(18) 
V003 I001 2.7122(17) 
V003 I001 2.7122(17) 
V003 I001 2.7138(8) 
V003 I002 2.7195(18) 

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
V003 I001 V003 93.44(4) 
V003 I002 V003 92.96(7) 
I001 V003 I001 92.51(7) 
I001 V003 I001 90.52(4) 
I001 V003 I001 86.56(4) 
I001 V003 I001 86.56(4) 
I001 V003 I001 90.52(4) 
I001 V003 I002 90.33(2) 
I001 V003 I002 90.33(2) 
 
_refine_diff_density_max    7.078
_refine_diff_density_min   -3.977
_refine_diff_density_rms    1.037

_shelx_hkl_file

