<i>trans</i>-Bis[(2-bromophenyl)diphenylphosphane-κ<i>P</i>]carbonylchloridorhodium(I)
Malan, Frederick P.; Malgas-Enus, Rehana; Meijboom, Reinout; Acta Crystallographica Section E 68 (2012) m510–; doi:10.1107/S1600536812012421

data_2234257
_publ_section_title
;
 <i>trans</i>-Bis[(2-bromophenyl)diphenylphosphane-\k<i>P</i>]carbonylchloridorhodium(I)
;
_journal_coeditor_code           HP2033
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m510
_journal_paper_doi               10.1107/S1600536812012421
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Rh Cl (C18 H14 Br P)2 (C O)]'
_chemical_formula_moiety         'C37 H28 Br2 Cl O P2 Rh'
_chemical_formula_sum            'C37 H28 Br2 Cl O P2 Rh'
_chemical_formula_weight         848.71
_chemical_name_systematic
;
<i>trans</i>-Bis[(2-bromophenyl)diphenylphosphane-
\k<i>P</i>]carbonylchloridorhodium(I)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 111.2290(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.3250(5)
_cell_length_b                   17.0410(10)
_cell_length_c                   10.8880(6)
_cell_measurement_reflns_used    6197
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.39
_cell_volume                     1612.77(16)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15235
_diffrn_reflns_theta_full        28.41
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         2.34
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.22
_exptl_absorpt_correction_T_max  0.697
_exptl_absorpt_correction_T_min  0.618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.112
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.809
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         4032
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0246P)^2^+1.6443P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0634
_reflns_number_gt                3531
_reflns_number_total             4032
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hp2033.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2234257
_cod_database_fobs_code          2234257