(<i>o</i>-Benzoquinone diimine-<i>N</i>,<i>N</i>')dichlorobis(triphenylphosphine-<i>P</i>)ruthenium(II) 1.33-methanol 0.33-dichloromethane solvate
Venegas-Yazigi, Diego; Mirza, Hameed; Lever, A. B. P.; Lough, Alan J.; Costamagna, Juan; Vega, Andrés; Latorre, Ramón; Acta Crystallographica Section C 56 (2000) e245–e246; doi:10.1107/S0108270100006144

data_2011024
_publ_section_title
;(<i>o</i>-Benzoquinone
 diimine-<i>N</i>,<i>N</i>')dichlorobis(triphenylphosphine-<i>P</i>)ruthenium(II)
 1.33-methanol 0.33-dichloromethane solvate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e245
_journal_page_last               e246
_journal_paper_doi               10.1107/S0108270100006144
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac
'[Ru Cl2 (C18 H15 P)2 (C6 H6 N2)], 1.33C1 H4 O1, 0.33C1 H2 Cl2'
_chemical_formula_moiety
'C42 H36 Cl2 N2 P2 Ru, 1.33C1 H4 O1, 0.33C1 H2 Cl2'
_chemical_formula_sum            'C43.67 H42 Cl2.67 N2 O1.33 P2 Ru'
_chemical_formula_weight         873.67
_chemical_name_systematic
o-benzoquinonediimine-dichloro-bis(triphenylphosphine)ruthenium(II)
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 133.694(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   47.7172(11)
_cell_length_b                   10.3463(2)
_cell_length_c                   33.7261(8)
_cell_measurement_reflns_used    39381
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      4.09
_cell_volume                     12038.9(17)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD server software (Nonius, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full .993
_diffrn_measured_fraction_theta_max .993
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\f and \w scans with \k offsets'
_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  .067
_diffrn_reflns_av_sigmaI/netI    .0826
_diffrn_reflns_limit_h_max       59
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            39381
_diffrn_reflns_theta_full        26.35
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         4.09
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    .686
_exptl_absorpt_correction_T_max  .862
_exptl_absorpt_correction_T_min  .807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5208
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .26
_exptl_crystal_size_min          .24
_refine_diff_density_max         .837
_refine_diff_density_min         -.500
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     701
_refine_ls_number_reflns         12170
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .991
_refine_ls_R_factor_all          .075
_refine_ls_R_factor_gt           .041
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0516P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .106
_reflns_number_gt                8058
_reflns_number_total             12170
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0217.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Removing the "\" symbol from the _chemical_name_systematic
 data item value.

 Antanas Vaitkus,
 2017-03-29

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (20 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (20
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (15 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        12038.9(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2011024
_cod_database_fobs_code          2011024