Bis(acetonitrile-<i>N</i>)(<i>o</i>-benzoquinone diimine-<i>N</i>,<i>N</i>')-<i>trans</i>-bis(triphenylphosphine-<i>P</i>)ruthenium(II) bis(hexafluorophosphate) methanol solvate
Venegas-Yazigi, Diego; Mirza, Hameed; Lever, A. B. P.; Lough, Alan J.; Costamagna, Juan; Latorre, Ramón; Acta Crystallographica Section C 56 (2000) e281–e282; doi:10.1107/S0108270100007654

data_2011159
_publ_section_title
;Bis(acetonitrile-<i>N</i>)(<i>o</i>-benzoquinone
 diimine-<i>N</i>,<i>N</i>')-<i>trans</i>-bis(triphenylphosphine-<i>P</i>)ruthenium(II)
 bis(hexafluorophosphate) methanol solvate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e281
_journal_page_last               e282
_journal_paper_doi               10.1107/S0108270100007654
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac
'[Ru (C2 H3 N)2 (C6 H6 N2) (C18 H15 P)2] (P F6)2, C H4 O'
_chemical_formula_moiety         'C46 H42 N4 P2 Ru 2+, 2P F6 1-, C H4 O'
_chemical_formula_sum            'C47 H46 F12 N4 O P4 Ru'
_chemical_formula_weight         1135.83
_chemical_name_systematic
;
Bis(acetonitrile-N)(o-benzoquinone diimine-N,N')-trans-bis(triphenyl-
phosphine-P)ruthenium(II) hexafluorophosphate methanol solvate
;
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.0603(5)
_cell_length_b                   16.5960(4)
_cell_length_c                   15.4192(3)
_cell_measurement_reflns_used    14495
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      23.67
_cell_measurement_theta_min      4.19
_cell_volume                     4877.5(2)
_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 .991
_diffrn_measured_fraction_theta_max .991
_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  .049
_diffrn_reflns_av_sigmaI/netI    .0321
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14495
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.19
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .539
_exptl_absorpt_correction_T_max  .851
_exptl_absorpt_correction_T_min  .817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'block cut from needle'
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          .39
_exptl_crystal_size_mid          .38
_exptl_crystal_size_min          .31
_refine_diff_density_max         .426
_refine_diff_density_min         -.254
_refine_ls_abs_structure_details 'Flack (1983), 2205 Friedel pairs'
_refine_ls_abs_structure_Flack   .52(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4778
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          .033
_refine_ls_R_factor_gt           .027
_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^)+(0.0342P)^2^+4.8593P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .073
_reflns_number_gt                4410
_reflns_number_total             4778
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0305.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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_database_code               2011159
_cod_database_fobs_code          2011159