Two Monomeric Ruthenium Complexes Containing Bidentate Bis(diphenylphosphino) Ligands
Pearson, W. H.; Shade, J. E.; Brown, J. E.; Bitterwolf, T. E.; Acta Crystallographica Section C 52 (1996) 1106–1110; doi:10.1107/S0108270195011802

data_2004830
_publ_section_title
;
 Two Monomeric Ruthenium Complexes Containing Bidentate
 Bis(diphenylphosphino) Ligands
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1106
_journal_page_last               1110
_journal_paper_doi               10.1107/S0108270195011802
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Ru Cl (C5 H5 ) (C25 H22 P2 )], C H Cl3 '
_chemical_formula_moiety         '[Ru Cl (C5 H5 ) (C25 H22 P2 )], C H Cl3 '
_chemical_formula_sum            'C31 H28 Cl4 P2 Ru'
_chemical_formula_weight         705.44
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source
;IntTabIV
 Tables 2.2B and  2.3.1
;
_cell_angle_alpha                90
_cell_angle_beta                 97.480(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3735(4)
_cell_length_b                   11.4382(4)
_cell_length_c                   22.0706(11)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    294
_cell_measurement_theta_max      15
_cell_measurement_theta_min      12
_cell_volume                     3097.1(2)
_computing_cell_refinement       'CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material
'CIF produced using Microsoft Word on a Mac II'
_computing_structure_refinement  'MolEN (Fair, 1990)'
_computing_structure_solution    'MULTAN11/82 (Main et al., 1982)'
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       'profile data from theta/2theta scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            10936
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        2.9
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.9661
_exptl_absorpt_correction_T_max  0.9997
_exptl_absorpt_correction_T_min  0.9801
_exptl_absorpt_correction_type   '\y scans (MolEN; Fair, 1990)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_meas      1.512
_exptl_crystal_density_method
;flotation of crystals in salt solution followed by measurement
 of the mass of
 10.0 mL of solution
;
_exptl_crystal_description       'parallelepiped with well-defined faces'
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.956
_refine_ls_hydrogen_treatment    ' noref H1-H27,   refall H28'
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5397
_refine_ls_R_factor_obs          0.029
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;w = 1/\s^2^(F) where \s(F) = \s(F^2^)/2F,  \s(F^2^) =
 [\s(I)^2^ + (pF^2^)^2^]^1/2^ and
p = 0.01
;
_refine_ls_wR_factor_obs         0.036
_reflns_number_observed          5749
_reflns_number_total             7092
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            bk1121.cif
_cod_data_source_block           A
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '.' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-10
;
_cod_original_cell_volume        3097.0(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C31 H28 Cl4 P2 Ru1'
_cod_database_code               2004830