<i>trans</i>-Carbonylchlorobis(tri-<i>m</i>-tolylphosphino)rhodium(I) dichloromethane solvate
Meijboom, Reinout; Muller, Alfred; Roodt, Andreas; Acta Crystallographica Section E 61 (2005) m699–m701; doi:10.1107/S1600536805005738

data_2205606
_publ_section_title
;
 <i>trans</i>-Carbonylchlorobis(tri-<i>m</i>-tolylphosphino)rhodium(I)
 dichloromethane solvate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m699
_journal_page_last               m701
_journal_paper_doi               10.1107/S1600536805005738
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Rh Cl (C21 H21 P)2 (C O)], C H2 Cl2'
_chemical_formula_moiety         'C43 H42 Cl1 O P2 Rh, C1 H2 Cl2'
_chemical_formula_sum            'C44 H44 Cl3 O P2 Rh'
_chemical_formula_weight         859.99
_chemical_name_systematic
;
trans-Carbonylchlorobis(tri-m-tolylphosphino)rhodium(I) dichloromethane
solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                100.87(3)
_cell_angle_beta                 100.71(3)
_cell_angle_gamma                108.14(3)
_cell_formula_units_Z            2
_cell_length_a                   10.061(2)
_cell_length_b                   11.763(2)
_cell_length_c                   19.337(4)
_cell_measurement_reflns_used    814
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.57
_cell_measurement_theta_min      2.55
_cell_volume                     2061.1(9)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 1999)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Berndt, 2001)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART CCD 1K'
_diffrn_measurement_method       \w
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13219
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         1.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS (Bruker, 1998)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.84
_refine_diff_density_min         -0.73
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         8864
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0525P)^2^+1.6693P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1509
_reflns_number_gt                5105
_reflns_number_total             8864
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wk6036.cif
_cod_data_source_block           I
_cod_original_cell_volume        2061.0(9)
_cod_database_code               2205606