Verfeinerung der Kristallstruktur des Tetraethylammoniumheptaiodids
Tebbe, K.-F.; Gilles, T.; Acta Crystallographica Section C 49 (1993) 2042–2045; doi:10.1107/S0108270193003993

data_2001269
_publ_section_title
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 Verfeinerung der Kristallstruktur des Tetraethylammoniumheptaiodids
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_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2042
_journal_page_last               2045
_journal_paper_doi               10.1107/S0108270193003993
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C8 H20 I7 N'
_chemical_formula_weight         1018.584
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.511(3)
_cell_length_b                   15.654(5)
_cell_length_c                   12.358(5)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    294
_cell_measurement_theta_max      16.7
_cell_measurement_theta_min      6.6
_cell_volume                     2226.8(13)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5106
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.645
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            violett-schwarz
_exptl_crystal_density_diffrn    3.038
_exptl_crystal_description       quaderf\"ormig
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.71
_refine_diff_density_min         -0.81
_refine_ls_extinction_coef       0.00015(2)
_refine_ls_extinction_method     |F*|=|F|(1-10^-4^g|F~c~|^2^/sin\q)
_refine_ls_goodness_of_fit_obs   1.750
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     53
_refine_ls_number_reflns         1155
_refine_ls_R_factor_obs          0.0321
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+(0.0001|F|^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0306
_reflns_number_observed          1155
_reflns_number_total             1321
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            se1023.cif
_cod_data_source_block           se1023a
_cod_depositor_comments
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The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        2226.0(10)
_cod_database_code               2001269