Acetonitriletrichloridobis(cyclohexyldiphenylphosphane)rhodium(III) acetonitrile disolvate
Muller, Theunis J.; Visser, Hendrik G.; Roodt, Andreas; Acta Crystallographica Section E 67 (2011) m1785–m1786; doi:10.1107/S1600536811047477

data_2232795
_publ_section_title
;
 Acetonitriletrichloridobis(cyclohexyldiphenylphosphane)rhodium(III)
 acetonitrile disolvate
;
_journal_coeditor_code           IS2783
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1785
_journal_page_last               m1786
_journal_paper_doi               10.1107/S1600536811047477
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Rh Cl3 (C2 H3 N) (C18 H21 P)2], 2C2 H3 N'
_chemical_formula_moiety         'C38 H45 Cl3 N P2 Rh, 2(C2 H3 N)'
_chemical_formula_sum            'C42 H51 Cl3 N3 P2 Rh'
_chemical_formula_weight         869.06
_chemical_name_systematic
;
Acetonitriletrichloridobis(cyclohexyldiphenylphosphane)rhodium(III)
acetonitrile disolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 96.7630(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.9950(10)
_cell_length_b                   10.0410(10)
_cell_length_c                   16.2580(10)
_cell_measurement_reflns_used    9837
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.48
_cell_volume                     4052.0(5)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (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_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33882
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.64
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cuboid
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.626
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         5038
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0215
_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^)+(0.0236P)^2^+4.9122P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0548
_reflns_number_gt                4615
_reflns_number_total             5038
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2783.cif
_cod_data_source_block           I
_cod_database_code               2232795
_cod_database_fobs_code          2232795