Dipyridiniomethane <i>cis</i>-Dibromotetrafluoroosmate(IV), <i>cis</i>-[(C~5~H~5~ N)~2~CH~2~][OsBr~2~F~4~]
Höhling, Matthias; Preetz, Wilhelm; Acta Crystallographica Section C 54 (1998) 481–483; doi:10.1107/S0108270197017174

data_2007176
_publ_section_title
;
 Dipyridiniomethane <i>cis</i>-Dibromotetrafluoroosmate(IV),
 <i>cis</i>-[(C~5~H~5~ N)~2~CH~2~][OsBr~2~F~4~]
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              481
_journal_page_last               483
_journal_paper_doi               10.1107/S0108270197017174
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '(C11 H12 N2)[OsBr2 F4]'
_chemical_formula_structural
;
cis-[(C~5~H~5~N)~2~CH~2~][OsF~4~Br~2~]
;
_chemical_formula_sum            'C11 H12 Br2 F4 N2 Os'
_chemical_formula_weight         598.25
_chemical_name_systematic
;
Dipyridinomethane cis-Dibromotetrafluoroosmate(IV)
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_audit_creation_method           'manual editing of cif file (SHELX97)'
_cell_angle_alpha                90.000(8)
_cell_angle_beta                 90.32(3)
_cell_angle_gamma                90.00(2)
_cell_formula_units_Z            4
_cell_length_a                   7.080(3)
_cell_length_b                   6.8203(5)
_cell_length_c                   29.473(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    208(2)
_cell_measurement_theta_max      12.013
_cell_measurement_theta_min      6.336
_cell_volume                     1423.2(6)
_computing_cell_refinement       CAD-4-PC
_computing_data_collection       'CAD-4-PC (Enraf-Nonius, 1993)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1992)'
_diffrn_ambient_temperature      208(2)
_diffrn_measured_fraction_theta_full .903
_diffrn_measured_fraction_theta_max .903
_diffrn_measurement_device_type
;
Enraf-Nonius CAD4-Turbo four-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     0.71069
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            2718
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         2.76
_diffrn_standards_decay_%        4.5
_diffrn_standards_interval_time  250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    14.610
_exptl_absorpt_correction_T_max  0.23
_exptl_absorpt_correction_T_min  0.17
_exptl_absorpt_correction_type   'psi-scan (North et al., 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.792
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.036
_refine_diff_density_min         -1.453
_refine_ls_extinction_coef       0.0054(2)
_refine_ls_extinction_method     SHELXL97_(Sheldrick,_1997)
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    constr_(riding)
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2501
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_obs          .0261
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w  = 1/[\s^2^(Fo^2^)+(0.0313P)^2^+6.6890P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0616
_refine_ls_wR_factor_ref         0.0734
_reflns_number_gt                2084
_reflns_number_total             2501
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1245.cif
_cod_data_source_block           f4br2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0313P)^2^+6.6890P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0313P)^2^+6.6890P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1423.1(6)
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               2007176