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_7008986
_publ_contact_author
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    ENTER NAME
 ENTER ADDRESS
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_publ_section_title
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 Ruthenium complexes with N(SPR2)2&#x2212; (R&#x2005;=&#x2005;Ph or
 Pri)
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_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            'C67 H57 Cl2 N2 O2 P5 Ru S5'
_chemical_formula_weight         1409.34
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Sat Oct 30 13:56:41 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                106.91(3)
_cell_angle_beta                 117.78(3)
_cell_angle_gamma                88.29(3)
_cell_formula_units_Z            2
_cell_length_a                   13.736(5)
_cell_length_b                   21.122(5)
_cell_length_c                   13.521(6)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      20.9
_cell_measurement_theta_min      12.1
_cell_volume                     3295(2)
_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       AFC7R
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      -0.00649
_diffrn_orient_matrix_UB_12      0.00776
_diffrn_orient_matrix_UB_13      0.07315
_diffrn_orient_matrix_UB_21      0.07987
_diffrn_orient_matrix_UB_22      -0.00600
_diffrn_orient_matrix_UB_23      0.04380
_diffrn_orient_matrix_UB_31      0.02139
_diffrn_orient_matrix_UB_32      0.04890
_diffrn_orient_matrix_UB_33      0.02188
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.06
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9043
_diffrn_reflns_theta_max         22.50
_diffrn_standards_decay_%        -7.39
_diffrn_standards_interval_count 250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_description       plate
_exptl_crystal_F_000             1444.00
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.85
_refine_diff_density_min         -0.71
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.111
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         3819
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0937
_refine_ls_shift/esd_max         0.0780
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0616
_reflns_number_observed          3819
_reflns_number_total             8610
_reflns_observed_criterion       1.50
_cod_data_source_file            a907753g.txt
_cod_data_source_block           11
_cod_depositor_comments
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The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 140 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
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_cod_original_cell_volume        3294(2)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C67 H57 Cl2 N2 O2 P5 S5 Ru '
_cod_database_code               7008986