9,12-Dibromo-3,3-bis(triphenylphosphine-<i>P</i>)-1,2-dicarba-3-hydrido-3-rhoda-<i>closo</i>-dodecaborane‒Dichloromethane (1/1)
McEneaney, Patricia A.; Spalding, Trevor R.; Meehan, Paul R.; Ferguson, George; Acta Crystallographica Section C 53 (1997) 685–687; doi:10.1107/S0108270197003715

data_2006178
_publ_section_title
;9,12-Dibromo-3,3-bis(triphenylphosphine-<i>P</i>)-1,2-dicarba-3-hydrido-3-rhoda-<i>closo</i>-dodecaborane--Dichloromethane
 (1/1)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              685
_journal_page_last               687
_journal_paper_doi               10.1107/S0108270197003715
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac
'[Rh H (C2 B9 H9 Br2) (C18 H15 P)2] , C H2 Cl2'
_chemical_formula_moiety         'C38 H40 B9 Br2 P2 Rh. C H2 Cl2'
_chemical_formula_sum            'C39 H42 B9 Br2 Cl2 P2 Rh'
_chemical_formula_weight         1003.59
_chemical_name_systematic
;
9,12-dibromo-3,3-bis(triphenylphosphine-P)-1,2-dicarba-3-hydrido-3-rhoda-
closo-dodecaborane--dichloromethane(1/1)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.391(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.811(2)
_cell_length_b                   14.0419(15)
_cell_length_c                   22.409(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      15.45
_cell_measurement_theta_min      9.80
_cell_volume                     4309.7(10)
_computing_cell_refinement       'SET4 and CELDIM CAD-4-PC'
_computing_data_collection       'CAD4-PC (Enraf-Nonius, 1992)'
_computing_data_reduction
'DATRD2 in NRCVAX96 (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics
'NRCVAX96, ORTEPII (Johnson, 1976), PLATON (Spek, 1996a), PLUTON (Spek 1996b)'
_computing_publication_material
'NRCVAX96, SHELXL93  and WordPerfect macro PREPCIF97 (Ferguson, 1997)'
_computing_structure_refinement  'NRCVAX96 and SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'NRCVAX96 via Patterson heavy-atom method'
_diffrn_ambient_temperature      294.0(10)
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_av_sigmaI/netI    0.1303
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7849
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.1
_diffrn_standards_decay_%        'variation 0.7'
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.478
_exptl_absorpt_correction_T_max  0.7908
_exptl_absorpt_correction_T_min  0.5330
_exptl_absorpt_correction_type   'numerical by Gaussian integration'
_exptl_absorpt_process_details
'(Program ABSO in NRCVAX96, Gabe, Le Page, Charland, Lee & White, 1989)'
_exptl_crystal_colour            pale_orange
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_meas      ?
_exptl_crystal_description       lath
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.481
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.919
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         7601
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.919
_refine_ls_restrained_S_obs      1.099
_refine_ls_R_factor_all          0.1302
_refine_ls_R_factor_gt           0.0656
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0515P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1346
_refine_ls_wR_factor_ref         0.1152
_reflns_number_gt                4105
_reflns_number_total             7601
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ab1472.cif
_cod_data_source_block           96962
_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^)+(0.0515P)^2^] 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^)+(0.0515P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4309.8(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2006178