Bis(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')ruthenium(II) tetracyanoplatinate(II)
Sakai, Ken; Miyabe, Yoshinobu; Acta Crystallographica Section C 60 (2004) m69–m72; doi:10.1107/S0108270103029500

data_2013838
_publ_section_title
;Bis(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')ruthenium(II)
 tetracyanoplatinate(II)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m69
_journal_page_last               m72
_journal_paper_doi               10.1107/S0108270103029500
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Ru (C10 H8 N2)2 (C12 H8 N2)] [Pt (C N)4]'
_chemical_formula_moiety         'C32 H24 N6 Ru 2+, C4 N4 Pt 2-'
_chemical_formula_sum            'C36 H24 N10 Pt Ru'
_chemical_formula_weight         892.81
_chemical_name_systematic
;
Bis(2,2'-bipyridine-\k^2^N,N')(1,10-phenanthroline-\k^2^N,N')ruthenium(II)
tetracyanoplatinate(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                94.557(2)
_cell_angle_beta                 94.063(2)
_cell_angle_gamma                92.637(2)
_cell_formula_units_Z            2
_cell_length_a                   8.6251(10)
_cell_length_b                   12.7842(15)
_cell_length_c                   14.7039(17)
_cell_measurement_reflns_used    5196
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.19
_cell_measurement_theta_min      2.66
_cell_volume                     1610.0(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'KENX (Sakai, 2002)'
_computing_publication_material
;
SHELXL97, TEXSAN (Molecular Structure Corporation, 2001),
KENX and ORTEP (Johnson, 1976)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device
'Bruker SMART APEX CCD-detector diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8622
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        'none, variation 0.085'
_diffrn_standards_interval_time  330
_diffrn_standards_number         154
_exptl_absorpt_coefficient_mu    4.853
_exptl_absorpt_correction_T_max  0.51195
_exptl_absorpt_correction_T_min  0.26242
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(XPREP in SAINT; Bruker, 2001)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.884
_refine_diff_density_min         -0.437
_refine_ls_extinction_expression not_refined
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         5785
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.03P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0677
_reflns_number_gt                4934
_reflns_number_total             5785
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob1157.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_database_code               2013838
_cod_database_fobs_code          2013838