Compositional disorder in <i>trans</i>-[RhBr~0.26~Cl~0.74~H(PMe~3~)~4~][B(1,2-O~2~C~6~Br~4~)]·CH~2~Cl~2~
Norman, Nicholas C.; Orpen, A. Guy; Quayle, Michael J.; Robins, Edward G.; Acta Crystallographica Section C 56 (2000) 50–52; doi:10.1107/S0108270199013554

data_2010529
_publ_section_title
;Compositional disorder in
 <i>trans</i>-[RhBr~0.26~Cl~0.74~H(PMe~3~)~4~][B(1,2-O~2~C~6~Br~4~)]&#x00B7;CH~2~Cl~2~
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              50
_journal_page_last               52
_journal_paper_doi               10.1107/S0108270199013554
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac
'[Rh  Cl0.73 Br0.27 H(C3 H9 P)4 ](C12 BBr8 O4 ), CH2 Cl2 '
_chemical_formula_moiety
'C12 H37  Br0.27 Cl0.73  P4 Rh, C12 BBr8 O4 , CH2 Cl2 '
_chemical_formula_sum            'C25 H39 B Br8.27 Cl2.73 O4 P4 Rh'
_chemical_formula_weight         1398.57
_chemical_name_systematic
;
trans-[hydrotetrakis(trimethylphosphine)Rhodiumchloride/bromide]
[(tetrabromobenzene-1,2-diolato)borate] dichloromethane solvate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.000(8)
_cell_angle_beta                 90.000(10)
_cell_angle_gamma                90.000(9)
_cell_formula_units_Z            4
_cell_length_a                   13.0140(9)
_cell_length_b                   16.3990(15)
_cell_length_c                   20.726(3)
_cell_measurement_reflns_used    462
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      5
_cell_volume                     4423.3(8)
_computing_cell_refinement       'SAINT (Siemens, 1995a)'
_computing_data_collection       'SMART (Siemens, 1995a)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Siemens, 1995b)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 60
_diffrn_measurement_device       'Siemens SMART Area Detector'
_diffrn_measurement_method       '\w rotation with narrow frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0501
_diffrn_reflns_av_sigmaI/netI    .0747
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            28033
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    8.191
_exptl_absorpt_correction_T_max  .086
_exptl_absorpt_correction_T_min  .026
_exptl_absorpt_correction_type   'multi-scan (SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.100
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             2667
_exptl_crystal_size_max          .80
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .30
_refine_diff_density_max         1.441
_refine_diff_density_min         -1.102
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   .486(10)
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.031
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         10124
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.045
_refine_ls_restrained_S_obs      1.172
_refine_ls_R_factor_all          .0703
_refine_ls_R_factor_gt           .0486
_refine_ls_shift/su_max          -.002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0570P)^2^] where P=(Max{Fo^2^,0}+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1184
_refine_ls_wR_factor_ref         .1126
_reflns_number_gt                7391
_reflns_number_total             10124
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1060.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0570P)^2^] where P=(Max{Fo^2^,0}+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^)+(0.0570P)^2^] where P=(Max{Fo^2^,0}+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               2010529
_cod_database_fobs_code          2010529