<i>trans</i>-Carbonylchloridobis(tri-<i>p</i>-tolylphosphine)rhodium(I) acetone solvate
Lorenzini, Fabio; Patrick, Brian O.; James, Brian R.; Acta Crystallographica Section E 64 (2008) m464–m465; doi:10.1107/S1600536808003528

data_2217738
_publ_section_title
;
 <i>trans</i>-Carbonylchloridobis(tri-<i>p</i>-tolylphosphine)rhodium(I)
 acetone solvate
;
_journal_coeditor_code           CI2547
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m464
_journal_page_last               m465
_journal_paper_doi               10.1107/S1600536808003528
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Rh Cl (C21 H21 P)2 (C O)] , C3 H6 O'
_chemical_formula_moiety         'C43 H42 Cl O1 P2 Rh , C3 H6 O'
_chemical_formula_sum            'C46 H48 Cl O2 P2 Rh'
_chemical_formula_weight         833.14
_chemical_name_systematic
;<i>trans</i>-Carbonylchloridobis(tri-<i>p</i>-tolylphosphine)rhodium(I)
 acetone
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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                70.852(7)
_cell_angle_beta                 84.790(7)
_cell_angle_gamma                71.012(6)
_cell_formula_units_Z            2
_cell_length_a                   10.784(2)
_cell_length_b                   12.859(3)
_cell_length_c                   17.086(3)
_cell_measurement_reflns_used    5165
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.96
_cell_measurement_theta_min      2.48
_cell_volume                     2116.1(7)
_computing_cell_refinement       'APEX2 (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker X8 APEXII'
_diffrn_measurement_method       'area detector'
_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  0.0632
_diffrn_reflns_av_sigmaI/netI    0.0794
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31662
_diffrn_reflns_theta_full        27.80
_diffrn_reflns_theta_max         27.80
_diffrn_reflns_theta_min         1.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.578
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.436
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         9909
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.045P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1149
_reflns_number_gt                6378
_reflns_number_total             9909
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2547.cif
_cod_data_source_block           I
_cod_original_cell_volume        2116.2(7)
_cod_database_code               2217738
_cod_database_fobs_code          2217738