Rhodium(III) Peroxo Complexes Containing Carbene and Phosphine Ligands
Yu, Xiao-Yan; Patrick, Brian O.; James, Brian R.; Organometallics 25 (2006) 4870–; doi:10.1021/om060576i

data_4074361
_publ_section_title
;
 Rhodium(III) Peroxo Complexes Containing Carbene and Phosphine Ligands
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              4870
_journal_paper_doi               10.1021/om060576i
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C44 H41 Cl N O2 P2 Rh'
_chemical_formula_weight         816.08
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7428(8)
_cell_length_b                   12.6053(12)
_cell_length_c                   28.474(2)
_cell_measurement_reflns_used    3122
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.76
_cell_measurement_theta_min      2.38
_cell_volume                     3855.8(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker X8 APEX'
_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  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0875
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            16963
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    0.633
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.575
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.64(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         6501
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0476P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.1001
_reflns_number_gt                4993
_reflns_number_total             6501
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060576isi20060628_072945.cif
_cod_data_source_block           bj429
_cod_original_cell_volume        3855.8(6)
_cod_original_sg_symbol_H-M      'P 212121'
_cod_database_code               4074361