Aquabis(benzonitrile)(<i>o</i>-benzoquinone diimine)(triphenylphosphine)ruthenium(II) bis(tetrafluoroborate) hydrate
Venegas-Yazigi, Diego; Lever, A. B. P.; Lough, Alan J.; Vega, Andrés; Paredes-García, Verónica; Costamagna, Juan; Latorre, Ramón; Acta Crystallographica Section C 56 (2000) e323–e324; doi:10.1107/S0108270100009215

data_2011246
_publ_section_title
;
 Aquabis(benzonitrile)(<i>o</i>-benzoquinone
 diimine)(triphenylphosphine)ruthenium(II) bis(tetrafluoroborate)
 hydrate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e323
_journal_page_last               e324
_journal_paper_doi               10.1107/S0108270100009215
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac
'[Ru (C6 H6 N2) (C7 H5 N)2 (C18 H15 P) (H2 O1)] (B1 F4)2, H2 O1'
_chemical_formula_moiety         'C38 H33 N4 O P Ru 2+, B2 F8 2-, H2 O'
_chemical_formula_sum            'C38 H35 B2 F8 N4 O2 P Ru'
_chemical_formula_weight         885.36
_chemical_name_systematic
;Aquabis(benzonitrile)(o-benzoquinone
 diimine)(triphenylphosphine)ruthenium(II)
bis(tetrafluoroborate) hydrate
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.050(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0428(6)
_cell_length_b                   15.0530(11)
_cell_length_c                   21.0245(15)
_cell_measurement_reflns_used    24821
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      4.08
_cell_volume                     4021.2(5)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full .987
_diffrn_measured_fraction_theta_max .987
_diffrn_measurement_device_type  'Nonius 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  .072
_diffrn_reflns_av_sigmaI/netI    .0721
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24821
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         4.08
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .505
_exptl_absorpt_correction_T_max  .975
_exptl_absorpt_correction_T_min  .863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .05
_refine_diff_density_max         .924
_refine_diff_density_min         -.581
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         7016
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          .099
_refine_ls_R_factor_gt           .056
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0882P)^2^+2.1510P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .167
_reflns_number_gt                4495
_reflns_number_total             7016
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0326.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-01-27

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.

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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011246
_cod_database_fobs_code          2011246