<i>trans</i>-Carbonylchloridobis[tris(naphthalen-1-yl)phosphane-κ<i>P</i>]rhodium(I) acetone trisolvate
Meijboom, Reinout; Acta Crystallographica Section E 67 (2011) m1438–; doi:10.1107/S1600536811038505

data_2231996
_publ_section_title
;
 <i>trans</i>-Carbonylchloridobis[tris(naphthalen-1-yl)phosphane-\k<i>P</i>]rhodium(I)
 acetone trisolvate
;
_journal_coeditor_code           MW2021
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1438
_journal_paper_doi               10.1107/S1600536811038505
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Rh Cl (C30 H21 P)2 (C O)], 3C3 H6 O'
_chemical_formula_moiety         'C61 H42 Cl O P2 Rh, 3(C3 H6 O)'
_chemical_formula_sum            'C70 H60 Cl O4 P2 Rh'
_chemical_formula_weight         1165.48
_chemical_name_systematic
;
<i>trans</i>-Carbonylchloridobis[tris(naphthalen-1-yl)phosphane-
\k<i>P</i>]rhodium(I) acetone trisolvate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 94.610(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1306(15)
_cell_length_b                   27.673(4)
_cell_length_c                   20.201(3)
_cell_measurement_reflns_used    5353
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.82
_cell_measurement_theta_min      2.30
_cell_volume                     5644.9(14)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXSL97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31682
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.458
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker; 2004)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.336
_exptl_crystal_size_mid          0.216
_exptl_crystal_size_min          0.037
_refine_diff_density_max         0.897
_refine_diff_density_min         -0.561
_refine_ls_abs_structure_details 'Flack (1983), 6894 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.001(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         13902
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0401P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0976
_reflns_number_gt                11679
_reflns_number_total             13902
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            mw2021.cif
_cod_data_source_block           I
_cod_original_cell_volume        5645.0(14)
_cod_original_sg_symbol_H-M      'C c   '
_cod_database_code               2231996
_cod_database_fobs_code          2231996