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_4074359
_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            'C53 H70 Cl N3 O2 P Rh'
_chemical_formula_weight         950.45
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 90.927(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.684(2)
_cell_length_b                   16.898(2)
_cell_length_c                   19.798(2)
_cell_measurement_reflns_used    8504
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.40
_cell_volume                     4911.8(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.859
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measurement_device_type  'Rigaku/ADSC CCD'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_sigmaI/netI    0.1289
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17334
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    0.477
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.835
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.822
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         9721
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      0.823
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0154P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0549
_refine_ls_wR_factor_ref         0.0613
_reflns_number_gt                5964
_reflns_number_total             9721
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060576isi20060628_072910.cif
_cod_data_source_block           hklf4
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4074359