Chloro(4,7-diphenyl-1,10-phenanthroline)(2,2':6',2''-terpyridine)ruthenium(II) hexafluorophosphate
Naokazu Yoshikawa; Nobuko Kanehisa; Yasushi Kai; Hiroshi Takashima; Keiichi Tsukahara; Acta Crystallographica Section E 61 (2005) m545–m547; doi:10.1107/S1600536805004691

data_2205331
_publ_section_title
;Chloro(4,7-diphenyl-1,10-phenanthroline)(2,2':6',2''-terpyridine)ruthenium(II)
 hexafluorophosphate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m545
_journal_page_last               m547
_journal_paper_doi               10.1107/S1600536805004691
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Ru Cl (C24 H16 N2) (C15 H11 N3)] P F6'
_chemical_formula_moiety         'C39 H27 Cl N5 Ru +, F6 P -'
_chemical_formula_sum            'C39 H27 Cl F6 N5 P Ru'
_chemical_formula_weight         847.16
_chemical_name_systematic
;Chloro(4,7-diphenyl-1,10-phenanthroline)(2,2':6',2''-terpyridine)ruthenium(II)
hexafluorophosphate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.096(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   42.0710(10)
_cell_length_b                   8.60420(10)
_cell_length_c                   19.90880(10)
_cell_measurement_reflns_used    38559
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.0
_cell_volume                     7165.98(19)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 2000)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick,1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 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  0.105
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28548
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.0
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_correction_T_min  0.590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            red--black
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3408
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.61
_refine_diff_density_min         -0.85
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.738
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     478
_refine_ls_number_reflns         5940
_refine_ls_R_factor_gt           0.0830
_refine_ls_shift/su_max          0.045
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2008
_reflns_number_gt                5940
_reflns_number_total             8145
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6477.cif
_cod_data_source_block           I
_cod_original_cell_volume        7165.9(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C39 H27 Cl F6 N5 P Ru '
_cod_database_code               2205331
_cod_database_fobs_code          2205331