<i>cis</i>-(2,2'-Bipyridine)bis[2-(2-pyridyl)-4-methoxycarbonylquinoline]ruthenium(II) hexafluorophosphate
Farah, Abdiaziz A.; Zobi, Fabio; Stynes, Dennis V.; Lough, Alan J.; Pietro, William J.; Acta Crystallographica Section E 57 (2001) m274–m276; doi:10.1107/S1600536801008765

data_2200486
_publ_section_title
;<i>cis</i>-(2,2'-Bipyridine)bis[2-(2-pyridyl)-4-methoxycarbonylquinoline]ruthenium(II)
 hexafluorophosphate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m274
_journal_page_last               m276
_journal_paper_doi               10.1107/S1600536801008765
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Ru (C16 H12 N2 O2)2 (C10 H8 N2)](P F6)2'
_chemical_formula_moiety         'C42 H32 N6 O4 Ru 2+, 2P1 F6 1-'
_chemical_formula_sum            'C42 H32 F12 N6 O4 P2 Ru'
_chemical_formula_weight         1075.75
_chemical_name_systematic
;cis-Bis[2-(2-pyridyl)-4-methoxycarbonylquinoline](2,2'-bipyridine)ruthenium(II)
hexafluorophosphate
;
_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                 126.7172(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.6702(5)
_cell_length_b                   13.5602(3)
_cell_length_c                   16.6057(4)
_cell_measurement_reflns_used    20509
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.55
_cell_volume                     4272.49(18)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius BV, 2001)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick 1999)'
_diffrn_ambient_temperature      150.0(10)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full .979
_diffrn_measured_fraction_theta_max .979
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans, 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  .024
_diffrn_reflns_av_sigmaI/netI    .0322
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15700
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.78
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    .546
_exptl_absorpt_correction_T_max  .9576
_exptl_absorpt_correction_T_min  .8320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .13
_exptl_crystal_size_min          .08
_refine_diff_density_max         1.178
_refine_diff_density_min         -1.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         4797
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          .0493
_refine_ls_R_factor_gt           .0426
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0477P)^2^+12.6286P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1104
_reflns_number_gt                4271
_reflns_number_total             4797
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6081.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.

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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        4272.49(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2200486
_cod_database_fobs_code          2200486