<i>fac</i>- and <i>mer</i>-Dipyridiniomethane Trichlorotrifluoroosmate(IV), <i>fac</i>- and <i>mer</i>-[(C~5~H~5~N)~2~CH~2~][OsCl~3~F~3~]
Bruhn, C.; Preetz, W.; Acta Crystallographica Section C 51 (1995) 1112–1116; doi:10.1107/S0108270194015015

data_2003575
_publ_section_title
;
 <i>fac</i>- and <i>mer</i>-Dipyridiniomethane
 Trichlorotrifluoroosmate(IV), <i>fac</i>- and
 <i>mer</i>-[(C~5~H~5~N)~2~CH~2~][OsCl~3~F~3~]
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1112
_journal_page_last               1116
_journal_paper_doi               10.1107/S0108270194015015
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'crystallized from water/acetone'
_chemical_formula_structural     mer-[(C~5~H~5~N)~2~CH~2~][OsF~3~Cl~3~]
_chemical_formula_sum            'C11 H12 Cl3 F3 N2 Os'
_chemical_formula_weight         525.78
_chemical_name_common
;
 mer-Dipyridiniomethane-Trifluorotrichloroosmate(IV)
;
_chemical_name_systematic
;
 mer-N,N'-methylenedipyridinium trichlorotrifluoroosmate(IV)
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 97.357(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.676(5)
_cell_length_b                   14.046(3)
_cell_length_c                   10.476(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.79
_cell_measurement_theta_min      4.18
_cell_volume                     1412.1(9)
_computing_cell_refinement
;
CAD4-PC (Enraf-Nonius, 1993)
;
_computing_data_collection
;
CAD4-PC (Enraf-Nonius, 1993)
;
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare et al, 1992)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device
;
Enraf-Nonius CAD4-Turbo four-circle
;
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0166
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2627
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.44
_diffrn_standards_decay_%        2.1
_diffrn_standards_interval_count 400
_diffrn_standards_interval_time  250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.620
_exptl_absorpt_correction_T_max  0.9987
_exptl_absorpt_correction_T_min  0.6329
_exptl_absorpt_correction_type   'empirical (\y scans)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.473
_exptl_crystal_description       prism
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         .518
_refine_diff_density_min         -.537
_refine_ls_extinction_coef       0.00092(8)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.139
_refine_ls_goodness_of_fit_obs   1.094
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         2474
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.139
_refine_ls_restrained_S_obs      1.094
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_obs          0.0183
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc w = 1/[\s^2^(F~o~^2^) + (0.0142P)^2^ + 0.4674P]
  where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0453
_refine_ls_wR_factor_obs         0.0390
_reflns_number_observed          2033
_reflns_number_total             2474
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1030.cif
_cod_data_source_block           mosf3a2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003575
_cod_database_fobs_code          2003575