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_7702417
_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_compound_source        'compound 5b'
_chemical_formula_moiety         'C50 H52 Cl2 N3 O2 P Ru '
_chemical_formula_sum            'C50 H52 Cl2 N3 O2 P Ru'
_chemical_formula_weight         929.93
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Wed Mar 10 10:32:26 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 93.17(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.667(3)
_cell_length_b                   20.205(4)
_cell_length_c                   19.932(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    299.2
_cell_measurement_theta_max      14.8
_cell_measurement_theta_min      14.4
_cell_volume                     4691.4(18)
_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      299.2
_diffrn_measurement_device       'Rigaku AFC5S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.00845
_diffrn_orient_matrix_UB_12      0.04520
_diffrn_orient_matrix_UB_13      -0.02010
_diffrn_orient_matrix_UB_21      0.01883
_diffrn_orient_matrix_UB_22      -0.01818
_diffrn_orient_matrix_UB_23      -0.04474
_diffrn_orient_matrix_UB_31      -0.08332
_diffrn_orient_matrix_UB_32      -0.00869
_diffrn_orient_matrix_UB_33      -0.01093
_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  5.32
_diffrn_reflns_av_sigmaI/netI    0.056
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6729
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        -0.07
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.960
_exptl_absorpt_correction_type   '\y scans(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            pale
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1928.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.04
_refine_diff_density_min         -0.67
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.898
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     532
_refine_ls_number_reflns         4334
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0534
_refine_ls_shift/esd_max         0.7450
_refine_ls_shift/esd_mean        0.0340
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00245|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1113
_reflns_number_observed          4334
_reflns_number_total             6364
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            906435d.txt
_cod_data_source_block           5b
_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) +
0.00245|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) + 0.00245|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
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_cod_original_cell_volume        4691(1)
_cod_original_sg_symbol_H-M      'P 21/n     '
_cod_original_formula_sum        'C50 H52 Cl2 N3 O2 P Ru '
_cod_database_code               7702417