<i>cis</i>-Bis(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')carbonylchloridoruthenium(II) hexafluoridophosphate
Takase, Tsugiko; Mun, Bisa; Oyama, Dai; Acta Crystallographica Section E 69 (2013) m1–m2; doi:10.1107/S1600536812048246

data_2237170
_publ_section_title
;
 <i>cis</i>-Bis(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')carbonylchloridoruthenium(II)
 hexafluoridophosphate
;
_journal_coeditor_code           IS5220
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1
_journal_page_last               m2
_journal_paper_doi               10.1107/S1600536812048246
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Ru Cl (C10 H8 N2)2 (C O)], P F6'
_chemical_formula_moiety         'C21 H16 Cl N4 O Ru +, F6 P -'
_chemical_formula_sum            'C21 H16 Cl F6 N4 O P Ru'
_chemical_formula_weight         621.87
_chemical_name_systematic
;
<i>cis</i>-Bis(2,2'-bipyridine-
\k^2^<i>N</i>,<i>N</i>')carbonylchloridoruthenium(II)
hexafluoridophosphate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.882(5)
_cell_length_b                   12.063(5)
_cell_length_c                   17.410(7)
_cell_measurement_reflns_used    6659
_cell_measurement_temperature    93.0(10)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.4
_cell_volume                     2285.4(17)
_computing_cell_refinement
;
<i>CrystalClear-SM</i> (Rigaku, 2009)
;
_computing_data_collection
;
<i>CrystalClear-SM</i> (Rigaku, 2009)
;
_computing_data_reduction
;
<i>CrystalClear-SM</i> (Rigaku, 2009)
;
_computing_molecular_graphics
;
<i>ORTEP-3 for Windows</i> (Farrugia, 2012)
;
_computing_publication_material
;
<i>CrystalStructure</i> (Rigaku, 2006)
;
_computing_structure_refinement
;
<i>SHELXL97</i> (Sheldrick, 2008)
;
_computing_structure_solution
;
<i>SIR97</i> (Altomare <i>et al.</i>, 1999)
;
_diffrn_ambient_temperature      93.0(10)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22875
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_exptl_absorpt_coefficient_mu    0.945
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>REQAB</i>; Jacobson, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1232.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.37
_refine_diff_density_min         -1.28
_refine_ls_abs_structure_details 'Flack (1983), 2249 Friedel pairs'
_refine_ls_abs_structure_Flack   0.22(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     330
_refine_ls_number_reflns         5177
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0116P)^2^+2.2808P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0618
_reflns_number_gt                4689
_reflns_number_total             5177
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            is5220.cif
_cod_data_source_block           I
_cod_original_cell_volume        2285.2(17)
_cod_original_formula_sum        'C21 H16 Cl F6 N4 O P Ru '
_cod_database_code               2237170
_cod_database_fobs_code          2237170