Aminoguanidinium(2+) aminoguanidinium(1+) hexachloroantimonate(III) at 295 and 92K
Bujak, Maciej; Osadczuk, Przemysław; Zaleski, Jacek; Acta Crystallographica Section C 57 (2001) 388–391; doi:10.1107/S0108270101000774

data_2011842
_publ_section_title
;
 Aminoguanidinium(2+) aminoguanidinium(1+) hexachloroantimonate(III) at
 295 and 92K
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              388
_journal_page_last               391
_journal_paper_doi               10.1107/S0108270101000774
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '(CH7 N4 )(CH8 N4 )[SbCl6 ]'
_chemical_formula_moiety         'CH7 N4 + , CH8 N4 2+ ,  SbCl6 3- '
_chemical_formula_sum            'C2 H15 Cl6 N8 Sb'
_chemical_formula_weight         485.67
_chemical_name_systematic
;
 Aminoguanidinium(1+)(2+) heksachloroantimonate(III)
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.27(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.426(2)
_cell_length_b                   13.836(3)
_cell_length_c                   15.403(3)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    92.0(5)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      7
_cell_volume                     1575.9(6)
_computing_cell_refinement       'Kuma Diffraction Software'
_computing_data_collection       'Kuma Diffraction Software (Kuma, 1996)'
_computing_data_reduction        'Kuma Diffraction Software'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'KUMA KM--4 Diffractometer'
_diffrn_measurement_method       '\w--\q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0000
_diffrn_reflns_av_sigmaI/netI    .0148
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5579
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.47
_diffrn_standards_decay_%        1.1
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.761
_exptl_absorpt_correction_T_max  .437
_exptl_absorpt_correction_T_min  .360
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(Sheldrick, 1990)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.047
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             944
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .30
_refine_diff_density_max         .478
_refine_diff_density_min         -.558
_refine_ls_abs_structure_details '(Flack, 1983)'
_refine_ls_abs_structure_Flack   -.026(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         5579
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          .0212
_refine_ls_R_factor_gt           .0192
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w = 1/[\s^2^(Fo^2^)+(0.0216P)^2^+2.2178P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         .0477
_reflns_number_gt                5334
_reflns_number_total             5579
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bj1014.cif
_cod_data_source_block           Iat92K
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               2011842