<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_2003574
_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     fac-[(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
;
 fac-Dipyridiniomethane-Trifluorotrichloroosmate(IV)
;
_chemical_name_systematic
;
 fac-N,N'-methylenedipyridinium trichlorotrifluoroosmate(IV)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                100.655(9)
_cell_angle_beta                 101.33(3)
_cell_angle_gamma                90.32(2)
_cell_formula_units_Z            4
_cell_length_a                   7.223(3)
_cell_length_b                   13.9130(15)
_cell_length_c                   14.9310(15)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10.43
_cell_measurement_theta_min      5.88
_cell_volume                     1444.5(7)
_computing_cell_refinement
;
CAD4-PC (Enraf-Nonius, 1993)
;
_computing_data_collection
;
CAD4-PC (Enraf-Nonius, 1993)
;
_computing_data_reduction
;
CAD4-PC (Enraf-Nonius, 1993)
;
_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  0.0128
_diffrn_reflns_av_sigmaI/netI    0.0167
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5531
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_count 400
_diffrn_standards_interval_time  250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.404
_exptl_absorpt_correction_T_max  0.9986
_exptl_absorpt_correction_T_min  0.5209
_exptl_absorpt_correction_type   'empirical (\y scans)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.418
_exptl_crystal_description       prism
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.039
_refine_diff_density_min         -.607
_refine_ls_extinction_coef       0.0064(2)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.199
_refine_ls_goodness_of_fit_obs   1.199
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         5088
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.199
_refine_ls_restrained_S_obs      1.199
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_obs          0.0187
_refine_ls_shift/esd_max         -0.002
_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^) + (0.0247P)^2^ + 2.2353P]
  where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0525
_refine_ls_wR_factor_obs         0.0503
_reflns_number_observed          4709
_reflns_number_total             5088
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1030.cif
_cod_data_source_block           fosa2
_cod_original_cell_volume        1444.5(5)
_cod_database_code               2003574