Dipyridiniomethane <i>trans</i>-Dichlorotetrafluoroosmate(IV) Hydrate, <i>trans</i>-[(C~5~H~5~N)~2~CH~2~][OsF~4~Cl~2~].H~2~O
Bruhn, C.; Preetz, W.; Acta Crystallographica Section C 51 (1995) 865–867; doi:10.1107/S0108270194011960

data_2003465
_publ_section_title
;
 Dipyridiniomethane <i>trans</i>-Dichlorotetrafluoroosmate(IV) Hydrate,
 <i>trans</i>-[(C~5~H~5~N)~2~CH~2~][OsF~4~Cl~2~].H~2~O
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              865
_journal_page_last               867
_journal_paper_doi               10.1107/S0108270194011960
_journal_volume                  51
_journal_year                    1995
_chemical_formula_structural     trans-[(C5H5N)2CH2][OsF4Cl2].H2O
_chemical_formula_sum            'C11 H14 Cl2 F4 N2 O Os'
_chemical_formula_weight         527.34
_chemical_name_common
;
trans-Dipyridiniomethane-Tetrafluorodichloroosmate(IV) Hydrate
;
_chemical_name_systematic
;
trans-Dipyridiniomethane-Tetrafluorodichloroosmate(IV) Hydrate
;
_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                82.818(8)
_cell_angle_beta                 68.423(8)
_cell_angle_gamma                75.53(2)
_cell_formula_units_Z            2
_cell_length_a                   7.834(2)
_cell_length_b                   10.0520(10)
_cell_length_c                   10.4670(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.64
_cell_measurement_theta_min      4.18
_cell_volume                     741.7(2)
_computing_cell_refinement       'CAD-4-PC (Enraf-Nonius, 1993)'
_computing_data_collection       'CAD-4-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    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device
;
Enraf-Nonius CAD-4-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  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2817
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        0.5
_diffrn_standards_interval_time  240
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.998
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   'empirical via \y scans'
_exptl_crystal_colour            'dark pink'
_exptl_crystal_density_diffrn    2.361
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.428
_refine_diff_density_min         -1.007
_refine_ls_extinction_coef       0.0257(8)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.143
_refine_ls_goodness_of_fit_obs   1.055
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         2607
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.144
_refine_ls_restrained_S_obs      1.056
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_obs          0.0202
_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^) + (0.0303P)^2^ + 1.1760P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0611
_refine_ls_wR_factor_obs         0.0484
_reflns_number_observed          1984
_reflns_number_total             2607
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            jz1020.cif
_cod_data_source_block           tosf4
_cod_database_code               2003465