Topological Analysis of the Electron Density Distribution in the Crystal of 8,9,10,12-Tetrafluoro-o-carborane on the Basis of the High-Resolution X-ray Diffraction Data at 120 K
Konstantin A. Lyssenko; Mikhail Yu. Antipin; Viatcheslav N. Lebedev; Inorganic Chemistry 37 (1998) 5834–5843; doi:10.1021/ic9807644

data_4323142
_publ_section_title
;
 Topological Analysis of the Electron Density Distribution in the Crystal
 of 8,9,10,12-Tetrafluoro-o-carborane on the Basis of the High-Resolution
 X-ray Diffraction Data at 120 K
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5834
_journal_page_last               5843
_journal_paper_doi               10.1021/ic9807644
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C2 H8 B10 F4'
_chemical_formula_weight         216.18
_chemical_name_systematic
; 
8,9,10,12-tetrafluro-o-carborane  
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.8080(10)
_cell_length_b                   11.777(2)
_cell_length_c                   11.856(2)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      5
_cell_volume                     950.6(3)
_computing_cell_refinement       'Siemens P3/PC'
_computing_data_collection       'Siemens P3/PC'
_computing_data_reduction        'Siemens SHELXTL PLUS 5 (gamma version)'
_computing_molecular_graphics    'Siemens SHELXTL PLUS 5 (gamma version)'
_computing_publication_material  'Siemens SHELXTL PLUS 5 (gamma version)'
_computing_structure_refinement  'Siemens SHELXTL PLUS 5 (gamma version)'
_computing_structure_solution    'Siemens SHELXTL PLUS 5 (gamma version)'
_diffrn_ambient_temperature      153(2)
_diffrn_measurement_device       'Siemens P3/PC'
_diffrn_measurement_method       '\q/2q\ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0159
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14606
_diffrn_reflns_theta_max         47.63
_diffrn_reflns_theta_min         3.46
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_description       prisma
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.044
_refine_ls_goodness_of_fit_all   1.061
_refine_ls_goodness_of_fit_obs   1.131
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         3736
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.281
_refine_ls_restrained_S_obs      1.131
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_obs          0.0325
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0428P)^2^+0.0048P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0953
_refine_ls_wR_factor_obs         0.0719
_reflns_number_observed          2957
_reflns_number_total             4121
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9807644.cif
_cod_data_source_block           tetraflurocarborane
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'orthrombic' was replaced with
'orthorhombic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0428P)^2^+0.0048P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0428P)^2^+0.0048P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4323142