Reaction of [RuCl2(DMSO)4] with aromatic phosphines bearing ortho-methoxy groups †
Yamamoto, Yasuhiro; Sugawara, Ken-ichiro; Aiko, Tsuyoshi; Ma, Jian-Fang; Journal of the Chemical Society, Dalton Transactions  (1999) 4003–; doi:10.1039/a906435d

data_7702414
_publ_contact_author
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    ENTER NAME
 ENTER ADDRESS
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_publ_section_title
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 Reaction of [RuCl2(DMSO)4] with aromatic phosphines bearing ortho-methoxy
 groups&#x200A;&#x2020;
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_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4003
_journal_paper_doi               10.1039/a906435d
_journal_year                    1999
_chemical_formula_structural     '[RuCl3(dmso)3][BDMPP-CH2Cl2]'
_chemical_formula_sum            'C29 H43 Cl4 O7 P Ru S3'
_chemical_formula_weight         873.69
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_date             'Wed Mar 10 10:25:20 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 112.35(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.824(3)
_cell_length_b                   9.671(3)
_cell_length_c                   15.292(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297.2
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      11.3
_cell_volume                     1890.8(8)
_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
_computing_structure_solution    'DIRDIF92 (PATTY)'
_diffrn_ambient_temperature      297.2
_diffrn_measurement_device       'Rigaku AFC5S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.06520
_diffrn_orient_matrix_UB_12      -0.00095
_diffrn_orient_matrix_UB_13      0.05853
_diffrn_orient_matrix_UB_21      -0.04250
_diffrn_orient_matrix_UB_22      0.01715
_diffrn_orient_matrix_UB_23      0.03921
_diffrn_orient_matrix_UB_31      -0.00776
_diffrn_orient_matrix_UB_32      -0.10197
_diffrn_orient_matrix_UB_33      0.00605
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  1.71
_diffrn_reflns_av_sigmaI/netI    0.062
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3713
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        -0.12
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.946
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             896.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.352
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     406
_refine_ls_number_reflns         2858
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0373
_refine_ls_shift/esd_max         0.3660
_refine_ls_shift/esd_mean        0.0540
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0405
_reflns_number_observed          2858
_reflns_number_total             3559
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            906435d.txt
_cod_data_source_block           3b
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

data item '_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00022|Fo|^2^]' was changed to 'calc'. A new data item
'_refine_ls_weighting_details' was created with the value set to 'w =
1/[\s^2^(Fo) + 0.00022|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
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_cod_original_sg_symbol_H-M      'P 21       '
_cod_original_formula_sum        'C29 H43 Cl4 O7 P S3 Ru '
_cod_database_code               7702414