(Acetonitrile-<i>N</i>)(<i>o</i>-benzoquinone diimine-<i>N</i>,<i>N</i>')chloro-<i>trans</i>-bis(triphenylphosphine-<i>P</i>)ruthenium(II) hexafluorophosphate 0.25-hydrate
Venegas-Yazigi, Diego; Mirza, Hameed; Lever, A. B. P.; Lough, Alan J.; Costamagna, Juan; Latorre, Ramón; Acta Crystallographica Section C 56 (2000) e247–e248; doi:10.1107/S0108270100006314

data_2011055
_publ_section_title
;(Acetonitrile-<i>N</i>)(<i>o</i>-benzoquinone
 diimine-<i>N</i>,<i>N</i>')chloro-<i>trans</i>-bis(triphenylphosphine-<i>P</i>)ruthenium(II)
 hexafluorophosphate 0.25-hydrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e247
_journal_page_last               e248
_journal_paper_doi               10.1107/S0108270100006314
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac
'[Ru Cl (C2 H3 N) (C6 H6 N2) (C18 H15 P1)2]P F6, 0.25H2 O'
_chemical_formula_moiety         'C44 H39 Cl N3 P2 Ru 1+, P F6 1-, 0.25H2 O'
_chemical_formula_sum            'C44 H39.5 Cl F6 N3 O0.25 P3 Ru'
_chemical_formula_weight         957.72
_chemical_name_systematic
;
(Acetonitrile-N)(o-benzoquinone diimine-N,N')chloro-trans-
bis(triphenylphosphine-P)ruthenium(II) hexafluorophosphate 0.25-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                 107.747(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.2211(8)
_cell_length_b                   10.6752(4)
_cell_length_c                   35.1913(12)
_cell_measurement_reflns_used    36022
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      3.41
_cell_volume                     8666.2(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/PC (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full .988
_diffrn_measured_fraction_theta_max .988
_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  .108
_diffrn_reflns_av_sigmaI/netI    .1869
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            36022
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    .596
_exptl_absorpt_correction_T_max  .977
_exptl_absorpt_correction_T_min  .906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'very fine needle'
_exptl_crystal_F_000             3892
_exptl_crystal_size_max          .17
_exptl_crystal_size_mid          .09
_exptl_crystal_size_min          .04
_refine_diff_density_max         .615
_refine_diff_density_min         -.426
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .875
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1056
_refine_ls_number_reflns         15108
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .875
_refine_ls_R_factor_all          .165
_refine_ls_R_factor_gt           .056
_refine_ls_shift/su_max          .012
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0356P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .118
_reflns_number_gt                6785
_reflns_number_total             15108
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qb0209.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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 (11 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 (11
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 (20 times).

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_original_formula_sum        'C44 H39.50 Cl F6 N3 O0.25 P3 Ru'
_cod_database_code               2011055
_cod_database_fobs_code          2011055