Bis(2,2'-bipyridine){3,8-bis[2-(4-tolyl)ethynyl]-1,10-phenanthroline}ruthenium(II) bis(hexafluorophosphate)
Michito Shiotsuka; Yasuhiro Inui; Mitsuhiro Ito; Satoru Onaka; Tomoji Ozeki; Hirokazu Chiba; Acta Crystallographica Section E 62 (2006) m980–m982; doi:10.1107/S1600536806011834

data_2208823
_publ_section_title
;Bis(2,2'-bipyridine){3,8-bis[2-(4-tolyl)ethynyl]-1,10-phenanthroline}ruthenium(II)
 bis(hexafluorophosphate)
;
_journal_coeditor_code           CI2037
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m980
_journal_page_last               m982
_journal_paper_doi               10.1107/S1600536806011834
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ru (C10 H8 N2)2 (C30 H20 N2)] (P F6)2'
_chemical_formula_moiety         'C50 H36 N6 Ru +, 2F6 P -'
_chemical_formula_sum            'C50 H36 F12 N6 P2 Ru'
_chemical_formula_weight         1111.86
_chemical_name_systematic
;
Bis(2,2'-bipyridine){3,8-bis[2-(4-tolyl)ethynyl]-1,10-
phenanthroline}ruthenium(II) bis(hexafluorophosphate)
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                98.922(3)
_cell_angle_beta                 94.625(2)
_cell_angle_gamma                111.605(4)
_cell_formula_units_Z            2
_cell_length_a                   11.2840(10)
_cell_length_b                   13.0830(10)
_cell_length_c                   17.7600(10)
_cell_measurement_reflns_used    11846
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      13.54
_cell_measurement_theta_min      0.86
_cell_volume                     2381.0(3)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'DIP XPRESS (MacScience, 1999)'
_computing_data_reduction        'DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.921
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'MacScience DIP LABO'
_diffrn_measurement_method       'oscillation method, \w'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_source
;
SPring-8 BL04B2 bending magnet beamline
;
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.3282
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_sigmaI/netI    0.0767
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24479
_diffrn_reflns_theta_full        11.36
_diffrn_reflns_theta_max         13.54
_diffrn_reflns_theta_min         0.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.279
_exptl_absorpt_correction_T_max  0.9944
_exptl_absorpt_correction_T_min  0.9620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(PLATON; Spek, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.267
_refine_diff_density_min         -0.780
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         13149
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calcw=1/[\s^2^(Fo^2^)+(0.0363P)^2^+4.6215P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1272
_reflns_number_gt                9834
_reflns_number_total             13149
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2037.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 
;
_cod_database_code               2208823