Guanidinium pentafluoroantimonate
Małuszyńska, Hanna; Acta Crystallographica Section C 50 (1994) 1909–1911; doi:10.1107/S0108270194007936

data_2010298
_publ_section_title
;
 Guanidinium pentafluoroantimonate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1909
_journal_page_last               1911
_journal_paper_doi               10.1107/S0108270194007936
_journal_volume                  50
_journal_year                    1994
_chemical_formula_structural     '(C(NH~2~)~3~)~2~. SbF~5~'
_chemical_formula_sum            'C2 H12 F5 N6 Sb'
_chemical_formula_weight         336.9
_chemical_name_systematic        'guanidinium pentafluoroantimonate'
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.00
_cell_angle_beta                 121.19(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4.00
_cell_length_a                   15.900(4)
_cell_length_b                   8.456(2)
_cell_length_c                   9.725(3)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    295
_cell_measurement_theta_max      12.3
_cell_measurement_theta_min      10.1
_cell_volume                     1118.5(6)
_computing_cell_refinement       'Syntex P2~1~ software'
_computing_data_collection       'Syntex P2~1~ software'
_computing_data_reduction        'XTL/XTLE (Syntex, 1976)'
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_measurement_device       'Syntex P2~1~'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  '0.0276 on F's after DIFABS'
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3005
_diffrn_reflns_theta_max         30.0
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.526
_exptl_absorpt_correction_T_max  1.24
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   ' empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    2.001
_exptl_crystal_description       needles
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.86
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.91
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1640
_refine_ls_R_factor_obs          0.0231
_refine_ls_shift/esd_max         0.004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[s^2^(F~o~)  + 0.0001F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0314
_reflns_number_observed          1640
_reflns_number_total             1640
_reflns_observed_criterion       F>3.0\s(F)
_cod_data_source_file            hu1085.cif
_cod_data_source_block           1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[s^2^(F~o~) + 0.0001F~o~^2^]'
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^(F~o~) +
0.0001F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1118.5(5)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2010298