Ruthenium complexes with N(SPR2)2− (R = Ph or Pri)
Leung, Wa-Hung; Zheng, Hegen; Chim, Joyce L. C.; Chan, Joe; Wong, Wing-Tak; Williams, Ian D.; Journal of the Chemical Society, Dalton Transactions  (2000) 423–; doi:10.1039/a907753g

data_7008984
_publ_section_title
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 Ruthenium complexes with N(SPR2)2&#x2212; (R&#x2005;=&#x2005;Ph or
 Pri)
;
_journal_issue                   3
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              423
_journal_paper_doi               10.1039/a907753g
_journal_year                    2000
_chemical_formula_sum            'C73 H61.5 N3.5 P6 Ru S6'
_chemical_formula_weight         1467.09
_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'
_audit_creation_date             'Fri Oct 29 20:44:41 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 97.98(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   47.259(3)
_cell_length_b                   11.459(2)
_cell_length_c                   26.739(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     14340(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      298.2
_diffrn_measurement_device       unknown
_diffrn_measurement_method       'omega scans with profile analysis'
_diffrn_orient_matrix_UB_11      0.02086
_diffrn_orient_matrix_UB_12      -0.00447
_diffrn_orient_matrix_UB_13      -0.00271
_diffrn_orient_matrix_UB_21      -0.00440
_diffrn_orient_matrix_UB_22      0.00518
_diffrn_orient_matrix_UB_23      -0.03761
_diffrn_orient_matrix_UB_31      0.00133
_diffrn_orient_matrix_UB_32      0.08700
_diffrn_orient_matrix_UB_33      0.00207
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.05
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8658
_diffrn_reflns_theta_max         22.47
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.935
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_description       block
_exptl_crystal_F_000             6032.00
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.66
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.481
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         4209
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0539
_refine_ls_shift/esd_max         0.0750
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0569
_reflns_number_observed          4209
_reflns_number_total             8426
_reflns_observed_criterion       1.50
_cod_data_source_file            a907753g.txt
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 154 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        14340(2)
_cod_original_sg_symbol_H-M      'C 2/c      '
_cod_original_formula_sum        'C73 H61.50 N3.50 P6 S6 Ru '
_cod_database_code               7008984