<i>trans</i>-Dichlorobis(3,5-dimethylpyrazole-<i>N</i>)bis(triphenylphosphine-<i>P</i>)ruthenium(II)
Suchada Chantrapromma; Hoong-Kun Fun; Ibrahim Abdul Razak; Qian-Feng Zhang; Xinquan Xin; Acta Crystallographica Section E 57 (2001) m207–m208; doi:10.1107/S1600536801006997

data_2200292
_publ_section_title
<i>trans</i>-Dichlorobis(3,5-dimethylpyrazole-<i>N</i>)bis(triphenylphosphine-<i>P</i>)ruthenium(II)
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m207
_journal_page_last               m208
_journal_paper_doi               10.1107/S1600536801006997
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Ru Cl2 (C5 H7 N2)2 (C18 H15 P1)2]'
_chemical_formula_moiety         '[Ru Cl2 (C5 H7 N2)2 (C18 H15 P1)2]'
_chemical_formula_sum            'C46 H44 Cl2 N4 P2 Ru'
_chemical_formula_weight         886.76
_chemical_name_systematic
;
Trans-dichlorobis(3,5-dimethylpyrazole-N)bis(triphenylphosphine-P)-
ruthenium(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.6030(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.6466(2)
_cell_length_b                   17.1438(3)
_cell_length_c                   10.5361(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.96
_cell_volume                     2093.66(7)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and PLATON (Spek, 1990)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full .993
_diffrn_measured_fraction_theta_max .993
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .052
_diffrn_reflns_av_sigmaI/netI    .057
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14880
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.96
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .616
_exptl_absorpt_correction_T_max  .887
_exptl_absorpt_correction_T_min  .846
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             912
_exptl_crystal_size_max          .28
_exptl_crystal_size_mid          .26
_exptl_crystal_size_min          .20
_refine_diff_density_max         1.06
_refine_diff_density_min         -.91
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .99
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         5169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .99
_refine_ls_R_factor_all          .055
_refine_ls_R_factor_gt           .039
_refine_ls_shift/su_max          .023
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0562P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .109
_reflns_number_gt                3919
_reflns_number_total             5169
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6023.cif
_cod_data_source_block           I
_cod_original_cell_volume        2093.66(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200292
_cod_database_fobs_code          2200292