Bis(2,2'-bipyridine)(3,8-diethynyl-1,10-phenanthroline)ruthenium(II) bis(hexafluorophosphate) diethyl ether disolvate
Michito Shiotsuka; Hayato Ogasawara; Mitsuhiro Ito; Satoru Onaka; Acta Crystallographica Section E 62 (2006) m1410–m1412; doi:10.1107/S1600536806019179

data_2209147
_publ_section_title
;
 Bis(2,2'-bipyridine)(3,8-diethynyl-1,10-phenanthroline)ruthenium(II)
 bis(hexafluorophosphate) diethyl ether disolvate
;
_journal_coeditor_code           CV2056
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1410
_journal_page_last               m1412
_journal_paper_doi               10.1107/S1600536806019179
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Ru (C10 H8 N2)2 (C16 H8 N2)] (P F6)2, 2C4 H10 O'
_chemical_formula_moiety         'C36 H24 N6 Ru 2+, 2F6 P -, 2C4 H10 O'
_chemical_formula_sum            'C44 H44 F12 N6 O2 P2 Ru'
_chemical_formula_weight         1079.86
_chemical_name_systematic
;
Bis(2,2'-bipyridine)(3,8-diethynyl-1,10-phenanthroline)ruthenium(II)
bis(hexafluorophosphate) diethyl ether disolvate
;
_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                84.413(12)
_cell_angle_beta                 79.423(11)
_cell_angle_gamma                80.166(11)
_cell_formula_units_Z            2
_cell_length_a                   11.617(2)
_cell_length_b                   14.385(3)
_cell_length_c                   14.388(3)
_cell_measurement_reflns_used    7871
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.1339
_cell_volume                     2323.4(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        CrystalClear
_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 et al., 1999)'
_diffrn_detector_area_resol_mean 14.6199
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_sigmaI/netI    0.0868
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23098
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.499
_exptl_absorpt_correction_T_max  0.9659
_exptl_absorpt_correction_T_min  0.8607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Spek, 2003)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.798
_refine_diff_density_min         -1.016
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         10281
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.1240
_refine_ls_R_factor_gt           0.0989
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0264P)^2^+19.3492P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1774
_refine_ls_wR_factor_ref         0.1887
_reflns_number_gt                8528
_reflns_number_total             10281
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2056.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               2209147