2,2'-Bipyridinium fluorotrioxochromate(VI)
Özyürek, Cengiz; Şendil, Kıvılcım; Dilek, Nefise; Ocak Iskeleli, Nazan; Acta Crystallographica Section E 63 (2007) m613–m614; doi:10.1107/S1600536806045648

data_2211990
_publ_section_title
;
 2,2'-Bipyridinium fluorotrioxochromate(VI)
;
_journal_coeditor_code           AT2140
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m613
_journal_page_last               m614
_journal_paper_doi               10.1107/S1600536806045648
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C10 H9 N2) [Cr F O3]'
_chemical_formula_moiety         'C10 H9 N2 + , Cr F O3 -'
_chemical_formula_sum            'C10 H9 Cr F N2 O3'
_chemical_formula_weight         276.19
_chemical_name_systematic
;
2,2'-Bipyridinium fluorotrioxochromate(VI)
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.829(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.9765(5)
_cell_length_b                   13.1069(10)
_cell_length_c                   7.2760(6)
_cell_measurement_reflns_used    14782
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.95
_cell_measurement_theta_min      2.84
_cell_volume                     561.59(8)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDSII'
_diffrn_measurement_method       \w
_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  0.0824
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6730
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.029
_exptl_absorpt_correction_T_max  0.4776
_exptl_absorpt_correction_T_min  0.2991
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.750
_exptl_crystal_size_mid          0.620
_exptl_crystal_size_min          0.530
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.460
_refine_ls_abs_structure_details 'Flack (1983), with 10584 Friedel pairs'
_refine_ls_abs_structure_Flack   0.48(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         1118
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0329
_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^)+(0.0673P)^2^+0.0279P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0864
_reflns_number_gt                1109
_reflns_number_total             1118
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2140.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               2211990
_cod_database_fobs_code          2211990