Structural Systematics for o-C6H4XY Ligands with X,Y= O, NH, and S Donor Atoms. o-Iminoquinone and o-Iminothioquinone Complexes of Ruthenium and Osmium
Samaresh Bhattacharya; Parna Gupta; Falguni Basuli; Cortlandt G. Pierpont; Inorganic Chemistry 41 (2002) 5810–5816; doi:10.1021/ic025766+

data_4327542
_publ_section_title
;
 Structural Systematics for o-C6H4XY Ligands with X,Y= O, NH, and S Donor
 Atoms. o-Iminoquinone and o-Iminothioquinone Complexes of Ruthenium and
 Osmium
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5810
_journal_page_last               5816
_journal_paper_doi               10.1021/ic025766+
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C42 H37 N O Os P2'
_chemical_formula_weight         823.87
_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                 97.2250(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2386(3)
_cell_length_b                   18.4140(6)
_cell_length_c                   20.3305(7)
_cell_measurement_temperature    143(2)
_cell_volume                     3431.2(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0541
_diffrn_reflns_av_sigmaI/netI    0.1212
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            28048
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    3.845
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_correction_T_min  0.634
_exptl_absorpt_correction_type   semiempirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.080
_refine_diff_density_min         -1.158
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         8528
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.1187
_refine_ls_R_factor_gt           0.0434
_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^)+(0.0442P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1144
_reflns_number_gt                5019
_reflns_number_total             8528
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0257662B.cif
_cod_data_source_block           osno
_cod_database_code               4327542