(4'-Ethynyl-2,2':6',2''-terpyridine)(2,2':6',2''-terpyridine)ruthenium(II) bis(hexafluoridophosphate) acetonitrile disolvate
Chen, Weizhong; Rein, Francisca N.; Scott, Brian L.; Rocha, Reginaldo C.; Acta Crystallographica Section E 69 (2013) m79–m80; doi:10.1107/S1600536812051227

data_2237394
_publ_section_title
;
 (4'-Ethynyl-2,2':6',2''-terpyridine)(2,2':6',2''-terpyridine)ruthenium(II)
 bis(hexafluoridophosphate) acetonitrile disolvate
;
_journal_coeditor_code           SJ5287
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m79
_journal_page_last               m80
_journal_paper_doi               10.1107/S1600536812051227
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac
'[Ru (C15 H11 N3) (C17 H11 N3)] (P F6)2, 2C2 H3 N'
_chemical_formula_moiety         'C32 H22 N6 Ru 2+, 2(F6 P -), 2(C2 H3 N)'
_chemical_formula_sum            'C36 H28 F12 N8 P2 Ru'
_chemical_formula_weight         963.67
_chemical_name_systematic
;
(4'-Ethynyl-2,2':6',2''-terpyridine)(2,2':6',2''-terpyridine)ruthenium(II)
bis(hexafluoridophosphate) acetonitrile 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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.876(4)
_cell_angle_beta                 95.619(3)
_cell_angle_gamma                93.023(3)
_cell_formula_units_Z            2
_cell_length_a                   8.704(2)
_cell_length_b                   8.860(2)
_cell_length_c                   27.277(7)
_cell_measurement_reflns_used    1822
_cell_measurement_temperature    140.0(10)
_cell_measurement_theta_max      41.0
_cell_measurement_theta_min      4.70
_cell_volume                     2073.9(9)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140.0(10)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 with APEXII CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0806
_diffrn_reflns_av_sigmaI/netI    0.1107
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            19870
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.31
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.546
_exptl_absorpt_correction_T_max  0.9680
_exptl_absorpt_correction_T_min  0.9474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.753
_refine_diff_density_min         -0.937
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.252
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         7496
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.252
_refine_ls_R_factor_all          0.1223
_refine_ls_R_factor_gt           0.0844
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2072
_refine_ls_wR_factor_ref         0.2277
_reflns_number_gt                5137
_reflns_number_total             7496
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5287.cif
_cod_data_source_block           I
_cod_original_cell_volume        2073.9(10)
_cod_database_code               2237394
_cod_database_fobs_code          2237394