Bis(2,2'-bipyridine)(pyridine-2-carboxylate)ruthenium(II) hexafluorophosphate at 173K
Lashgari, Kianosh; Norrestam, Rolf; Åkermark, Björn; Acta Crystallographica Section C 55 (1999) IUC9900108–; doi:10.1107/S0108270199098881

data_2008953
_publ_section_title
;
 Bis(2,2'-bipyridine)(pyridine-2-carboxylate)ruthenium(II)
 hexafluorophosphate at 173K
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900108
_journal_paper_doi               10.1107/S0108270199098881
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Ru (C6 H4 O2) (C10 H8 N2)2] P1 F6'
_chemical_formula_moiety         'C26 H20 N5 O2 Ru1 1+, P1 F6 1-'
_chemical_formula_sum            'C26 H20 F6 N5 O2 P Ru'
_chemical_formula_weight         680.51
_chemical_name_common
;
[bis(2,2'-bipyridine)(pyridine-2-carboxylato)ruthenium(II)]
 hexafluorophosphate
;
_chemical_name_systematic
;
[bis(2,2'-bipyridine)(pyridine-2-carboxylato)ruthenium(II)]
 hexafluorophosphate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.67(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.373(7)
_cell_length_b                   11.078(7)
_cell_length_c                   16.788(8)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.530
_cell_measurement_theta_min      18.039
_cell_volume                     2547(2)
_computing_cell_refinement       'DIF4 (Stoe & Cie, 1985)'
_computing_data_collection       'DIF4 (Stoe & Cie, 1985)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1985)'
_computing_publication_material  'PLATON98 (Spek, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.921
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type
;
 STOE 4-circle diffractometer
;
_diffrn_measurement_method       \w-2\q
_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  0.021
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            8171
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        10
_diffrn_standards_interval_time  360
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin flake'
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.399
_refine_diff_density_min         -1.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6867
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.062
_refine_ls_R_factor_gt           0.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0567P)^2^+3.8959P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.105
_reflns_number_gt                5097
_reflns_number_total             6867
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0150.cif
_cod_data_source_block           QA0150
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C26 H20 F6 N5 O2 P1 Ru1'
_cod_database_code               2008953