Structure of tetraethylammonium bromide–succinimide (1/2)
Elding-Pontén, M.; Acta Crystallographica Section C 49 (1993) 1994–1996; doi:10.1107/S010827019300455X

data_2001245
_publ_section_title
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 Structure of tetraethylammonium bromide--succinimide (1/2)
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_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1994
_journal_page_last               1996
_journal_paper_doi               10.1107/S010827019300455X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C8 H20 N1 1+ ,Br 1- ,2C4 H5 N1 O2'
_chemical_formula_sum            'C16 H30 Br N3 O4'
_chemical_formula_weight         408.34
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.5137(9)
_cell_length_b                   19.178(2)
_cell_length_c                   27.731(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      17.2
_cell_measurement_theta_min      4.7
_cell_volume                     3996.0(11)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  '0.0074 based on the standards reflections'
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4194
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        'linear decay by 3'
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.057
_exptl_absorpt_correction_T_max  0.8150
_exptl_absorpt_correction_T_min  0.7663
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.36
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.24
_refine_ls_goodness_of_fit_obs   1.08
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     137
_refine_ls_number_reflns         659
_refine_ls_R_factor_obs          0.036
_refine_ls_shift/esd_max         0.046
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + (0.025F~o~)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.041
_reflns_number_observed          659
_reflns_number_total             3486
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            al1042.cif
_cod_data_source_block           al1042_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~) +
(0.025F~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~) + (0.025F~o~)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        3996.0(10)
_cod_original_formula_sum        'C16 H30 Br1 N3 O4'
_cod_database_code               2001245