Bis(terpyridine)ruthenium(II) bis(hexafluorophosphate) diacetonitrile solvate
Kianosh Lashgari; Mikael Kritikos; Rolf Norrestam; Thomas Norrby; Acta Crystallographica Section C 55 (1999) 64–67; doi:10.1107/S0108270198011378

data_2008103
_publ_section_title
;
 Bis(terpyridine)ruthenium(II) bis(hexafluorophosphate) diacetonitrile
 solvate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              64
_journal_page_last               67
_journal_paper_doi               10.1107/S0108270198011378
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Ru (C15 H11 N3)2](PF6)2 ,2(C2 H3 N1)'
_chemical_formula_moiety         'C30 H22 N6 Ru,2(F6 P),2(C2 H3 N1)'
_chemical_formula_sum            'C34 H28 F12 N8 P2 Ru'
_chemical_formula_weight         939.65
_chemical_melting_point          ?
_chemical_name_common            Ru-bis(terpyridine)(PF~6~)~2~
_chemical_name_systematic
;
Bis(2,2',6':2''-terpyridine)Ru(II)(PF~6~)~2~ acetonitrile solvate
;
_space_group_IT_number           76
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4w'
_symmetry_space_group_name_H-M   'P 41'
_audit_creation_method           'PLATON <TABLE ACC> option'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.3698(5)
_cell_length_b                   12.3698(5)
_cell_length_c                   49.306(3)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.91
_cell_measurement_theta_min      1.65
_cell_volume                     7544.4(6)
_computing_cell_refinement       'SELECT (STOE  & Cie, 1997)'
_computing_data_collection       'EXPOSE (STOE  & Cie, 1997)'
_computing_data_reduction        'INTEGRATE (STOE  & Cie, 1997)'
_computing_molecular_graphics    'Platon98 (Spek, 1990), Atoms4.0 (Dowty, 1997)'
_computing_publication_material  'Platon98 (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.7
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'STOE IPDS Image plate'
_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  0.0923
_diffrn_reflns_av_sigmaI/netI    0.0526
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            33324
_diffrn_reflns_theta_full        20.91
_diffrn_reflns_theta_max         20.91
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_T_max  0.9300
_exptl_absorpt_correction_T_min  0.8097
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(XRED; Stoe & Cie, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Thin plate'
_exptl_crystal_F_000             3760
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.944
_refine_diff_density_min         -1.056
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.42(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         7952
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w = 1/[\s^2^(Fo^2^)+(0.1072P)^2^+7.9616P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1481
_reflns_number_gt                7363
_reflns_number_total             7952
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            os1037.cif
_cod_data_source_block           Rubisterpy
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-01-27
;
_cod_original_cell_volume        7544.5(6)
_cod_original_sg_symbol_Hall     'P 41'
_cod_database_code               2008103