<i>cis</i>-(2,2'-Bipyridyl-<i>N</i>,<i>N</i>')carbonyl(methanoato-<i>C</i>)(η^2^-2,2':6',2''-terpyridyl-<i>N</i>,<i>N</i>')ruthenium(II) Hexafluorophosphate
Gibson, Dorothy H.; Sleadd, Bradley A.; Mashuta, Mark S.; Richardson, John F.; Acta Crystallographica Section C 54 (1998) 1584–1586; doi:10.1107/S0108270198006428

data_2007782
_publ_section_title
;<i>cis</i>-(2,2'-Bipyridyl-<i>N</i>,<i>N</i>')carbonyl(methanoato-<i>C</i>)(\h^2^-2,2':6',2''-terpyridyl-<i>N</i>,<i>N</i>')ruthenium(II)
 Hexafluorophosphate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1584
_journal_page_last               1586
_journal_paper_doi               10.1107/S0108270198006428
_journal_volume                  54
_journal_year                    1998
_chemical_formula_analytical     'C27 H20 F6 N5 O3 P Ru'
_chemical_formula_iupac
'[Ru (C H O2) (C10 H8 N2) (C15 H11 N3) (C O)] P F6'
_chemical_formula_moiety         'C27 H20 N5 O3 Ru 1+ , P F6 1-'
_chemical_formula_structural     '(C27 H20 N5 O3 Ru)1 (P F6)'
_chemical_formula_sum            'C27 H20 F6 N5 O3 P Ru'
_chemical_formula_weight         708.52
_chemical_melting_point          398
_chemical_name_systematic
; cis-(2,2-Bipyridyl)(carbonyl)(carboxylato)
(\h^2^-2,2':6',2''-terpyridyl)ruthenium(II)
Hexafluorophosphate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.42(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.229(15)
_cell_length_b                   13.009(3)
_cell_length_c                   14.157(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      15
_cell_volume                     5437(4)
_computing_cell_refinement       'CAD-4 Manual'
_computing_data_collection       'CAD-4 Manual (Schagen et al., 1989)'
_computing_data_reduction        'DIRDIF94 (Beurskens et al., 1994)'
_computing_publication_material  TEXSAN
_computing_structure_refinement
'TEXSAN (Molecular Structure Corporation, 1994)'
_computing_structure_solution    'SIR92 (Altomare et al., 1992)'
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  'equatorial mounted graphite'
_diffrn_radiation_source         'normal focus Philips Mo tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5201
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        <0.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_max  0.789
_exptl_absorpt_correction_T_min  0.726
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'\y scans (333 scans of 9 reflections; North et al., 1968)'
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2832.0
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.77
_refine_diff_density_min         -0.61
_refine_ls_extinction_coef       1.77E-7(8)
_refine_ls_extinction_method
'Zachariasen (1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_all   3.28
_refine_ls_goodness_of_fit_obs   2.76
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     402
_refine_ls_number_reflns         4074
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.052
_refine_ls_R_factor_obs          0.040
_refine_ls_shift/esd_max         0.027
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'sigma; w = 1/\s^2^(F)'
_refine_ls_wR_factor_all         0.045
_refine_ls_wR_factor_obs         0.044
_reflns_number_observed          4074
_reflns_number_total             5093
_reflns_observed_criterion       I>1.5\s(I)
_cod_data_source_file            bk1398.cif
_cod_data_source_block           DHG58
_cod_depositor_comments
;
 Correcting space group symmetry operation list:
 1) Removing duplicate symmetry operations:
    +x,+y,+z
    -x,+y,1/2-z
    -x,-y,-z
    +x,-y,1/2+z
 2) Adding symmetry operations that are required by the '-C 2yc' space group:
    -x+1/2,-y+1/2,-z
    -x+1/2,y+1/2,-z+1/2
    x+1/2,-y+1/2,z+1/2
    x+1/2,y+1/2,z

 Adding the space group number.

 Antanas Vaitkus,
 2017-07-20

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 73 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

  Adding '_atom_site_type_symbol' tag to avoid confusion between
  'H' and 'Ho' atoms.

  Andrius Merkys
  2013-11-18
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2007782