Ammonium heptachlorooxodiantimonate(III), (NH~4~)~3~[Sb~2~Cl~7~O]
Rogers, Robin D.; Jezl, Mary L.; Acta Crystallographica Section C 50 (1994) 1527–1529; doi:10.1107/S0108270194001927

data_2010084
_publ_section_title
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 Ammonium heptachlorooxodiantimonate(III), (NH~4~)~3~[Sb~2~Cl~7~O]
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_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1527
_journal_page_last               1529
_journal_paper_doi               10.1107/S0108270194001927
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'Cl7 H12 N3 O Sb2'
_chemical_formula_weight         561.79
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.342(3)
_cell_length_b                   13.165(3)
_cell_length_c                   9.993(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     1492.1(6)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1538
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        +-2.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.88
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.50
_exptl_crystal_description       Parallelepiped
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.8
_refine_diff_density_min         -1.2
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.18
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     71
_refine_ls_number_reflns         816
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s(F~o~)^2^ + 0.0004F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.050
_reflns_number_observed          816
_reflns_number_total             1538
_reflns_observed_criterion       F~o~>=5\s(F~o~)
_cod_data_source_file            br1061.cif
_cod_data_source_block           br1061_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s(F~o~)^2^ +
0.0004F~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(F~o~)^2^ + 0.0004F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1492
_cod_original_formula_sum        'Cl7 H12 N3 O1 Sb2'
_cod_database_code               2010084