<i>rac</i>-Carbonyl{1-[(diphenylphosphino)methyl]ethanethiolato}(triphenylphosphine)rhodium(I)
Hernández-Ortega, Simón; Morales-Morales, David; Acta Crystallographica Section E 64 (2008) m1465–; doi:10.1107/S1600536808034284

data_2219832
_publ_section_title
<i>rac</i>-Carbonyl{1-[(diphenylphosphino)methyl]ethanethiolato}(triphenylphosphine)rhodium(I)
_journal_coeditor_code           DN2386
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1465
_journal_paper_doi               10.1107/S1600536808034284
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Rh (C15 H16 P S) (C18 H15 P) (C O)]'
_chemical_formula_moiety         'C34 H31 O P2 Rh S'
_chemical_formula_sum            'C34 H31 O P2 Rh S'
_chemical_formula_weight         652.50
_chemical_name_systematic
;
<i>rac</i>-Carbonyl{1-
[(diphenylphosphino)methyl]ethanethiolato}(triphenylphosphine)rhodium(I)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   10.3142(7)
_cell_length_b                   16.8650(10)
_cell_length_c                   34.984(2)
_cell_measurement_reflns_used    7386
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.99
_cell_measurement_theta_min      2.29
_cell_volume                     6085.4(6)
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0.83
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0953
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            48521
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_T_max  0.9775
_exptl_absorpt_correction_T_min  0.8268
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.493
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         5573
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0403P)^2^+6.156P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1081
_reflns_number_gt                4152
_reflns_number_total             5573
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2386.cif
_cod_data_source_block           I
_cod_original_cell_volume        6085.5(6)
_cod_database_code               2219832
_cod_database_fobs_code          2219832