<i>trans</i>-Carbonylchlorobis(tribenzylphosphine)rhodium(I)
Muller, Alfred; Roodt, Andreas; Otto, Stefanus; Oskarsson, Åke; Yong, Shen; Acta Crystallographica Section E 58 (2002) m715–m717; doi:10.1107/S1600536802019980

data_2201361
_publ_section_title
;
 <i>trans</i>-Carbonylchlorobis(tribenzylphosphine)rhodium(I)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m715
_journal_page_last               m717
_journal_paper_doi               10.1107/S1600536802019980
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Rh Cl (C21 H21 P1)2 (C O)]'
_chemical_formula_moiety         'C43 H42 Cl1 O1 P2 Rh1'
_chemical_formula_sum            'C43 H42 Cl O P2 Rh'
_chemical_formula_weight         775.11
_chemical_name_systematic
;
trans-Carbonylchlorobis(tribenzylphosphine)rhodium(I)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                93.36(3)
_cell_angle_beta                 90.37(3)
_cell_angle_gamma                103.69(3)
_cell_formula_units_Z            2
_cell_length_a                   10.0310(10)
_cell_length_b                   10.1650(10)
_cell_length_c                   18.9910(19)
_cell_measurement_reflns_used    1993
_cell_measurement_temperature    293
_cell_measurement_theta_max      21
_cell_measurement_theta_min      2
_cell_volume                     1877.8(4)
_computing_cell_refinement       SAINT
_computing_data_collection       'SMART (Siemens, 1998)'
_computing_data_reduction        'SAINT (Siemens, 1998)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Berndt, 2000)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Watkin et al., 2001)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_device_type
;
Bruker SMART
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19116
_diffrn_reflns_theta_full        28.257
_diffrn_reflns_theta_max         31.66
_diffrn_reflns_theta_min         1.074
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_meas      ?
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             800.000
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.78
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.880
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         4389
_refine_ls_R_factor_all          0.1463
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0462P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1218
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.0913
_reflns_number_gt                4389
_reflns_number_total             11180
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6218.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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 
;
_cod_original_formula_sum        'C43 H42 Cl1 O1 P2 Rh1'
_cod_database_code               2201361