Acetonitrile(1,10-phenanthroline)(2,2':6',2''-terpyridine)ruthenium(II) bis(hexafluorophosphate)
Naokazu Yoshikawa; Akio Ichimura; Nobuko Kanehisa; Yasushi Kai; Hiroshi Takashima; Keiichi Tsukahara; Acta Crystallographica Section E 61 (2005) m55–m56; doi:10.1107/S1600536804031629

data_2204985
_publ_section_title
;
 Acetonitrile(1,10-phenanthroline)(2,2':6',2''-terpyridine)ruthenium(II)
 bis(hexafluorophosphate)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m55
_journal_page_last               m56
_journal_paper_doi               10.1107/S1600536804031629
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Ru (C2 H3 N) (C12 H8 N2) (C15 H11 N3)] (P F6)2'
_chemical_formula_moiety         'C29 H22 N6 Ru 2+, 2F6 P -'
_chemical_formula_sum            'C29 H22 F12 N6 P2 Ru'
_chemical_formula_weight         845.53
_chemical_name_systematic
;
Acetonitrile(1,10-phenanthroline )(2,2':6',2''-terpyridine)ruthenium(II)
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'
_cell_angle_alpha                99.192(7)
_cell_angle_beta                 90.389(2)
_cell_angle_gamma                105.774(3)
_cell_formula_units_Z            2
_cell_length_a                   8.7861(3)
_cell_length_b                   10.3590(9)
_cell_length_c                   17.9636(7)
_cell_measurement_reflns_used    9574
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      30.4
_cell_measurement_theta_min      1.1
_cell_volume                     1551.01(16)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection
'PROCESS-AUTO (Molecular Structure Corporation, Rigaku Corporation, 2000)'
_computing_data_reduction
'teXsan (Molecular Structure Corporation, Rigaku Corporation, 2000)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  teXsan
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994) '
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.110
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14369
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         1.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_correction_T_min  0.707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.84
_refine_diff_density_min         -0.58
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.290
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     451
_refine_ls_number_reflns         3776
_refine_ls_R_factor_gt           0.0888
_refine_ls_shift/su_max          0.0310
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'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_ref         0.1719
_reflns_number_gt                3776
_reflns_number_total             8594
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            ww6333.cif
_cod_data_source_block           I
_cod_original_cell_volume        1551.0(2)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_database_code               2204985
_cod_database_fobs_code          2204985