<i>fac</i>-Dichlorotris(trimethylphosphine)(trimethylphosphoniomethyl)rhodium(III) chloride/bromide dichloromethane benzene solvate
Batsanov, Andrei S.; Marder, Todd B.; Seeler, Fabian; Acta Crystallographica Section E 62 (2006) m574–m575; doi:10.1107/S1600536806005630

data_2208420
_publ_section_title
;<i>fac</i>-Dichlorotris(trimethylphosphine)(trimethylphosphoniomethyl)rhodium(III)
 chloride/bromide dichloromethane benzene solvate
;
_journal_coeditor_code           SG2004
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m574
_journal_page_last               m575
_journal_paper_doi               10.1107/S1600536806005630
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Rh Cl2 (C4 H11 P) (C3 H9 P)3] (Br0.12/Cl0.88), C H2 Cl2, C6 H6'
_chemical_formula_moiety
'C13 H38 Cl2 P4 Rh +, 0.88 Cl -,0.12 Br -, C6 H6, C H2 Cl2'
_chemical_formula_sum            'C20 H46 Br0.125 Cl4.875 P4 Rh'
_chemical_formula_weight         696.17
_chemical_name_systematic
;
fac-Dichlorotris(trimethylphosphine)(trimethylphosphoniomethyl)rhodium(I)
chloride/bromide benzene dichloromethane solvate
;
_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'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.070(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.949(3)
_cell_length_b                   10.3396(15)
_cell_length_c                   18.424(3)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      23.73
_cell_measurement_theta_min      12.08
_cell_volume                     3117.7(9)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker SMART 6K CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            55018
_diffrn_reflns_theta_full        32.50
_diffrn_reflns_theta_max         35.00
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.340
_exptl_absorpt_correction_T_max  0.8451
_exptl_absorpt_correction_T_min  0.6848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1433
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.233
_refine_diff_density_min         -0.817
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         13203
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0339P)^2^+0.4573P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0737
_reflns_number_gt                10300
_reflns_number_total             13203
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sg2004.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2208420