#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:52:38 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/12/2001245.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001245
loop_
_publ_author_name
'Elding-Pont\'en, M.'
_publ_section_title
;
 Structure of tetraethylammonium bromide--succinimide (1/2)
;
_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
;
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 
;
_cod_original_cell_volume        3996.0(10)
_cod_original_formula_sum        'C16 H30 Br1 N3 O4'
_cod_database_code               2001245
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Br .1675(2) .47334(7) .63423(5) .0465(4)
N1 .5808(14) .4714(10) .6784(3) .044(4)
C1 .657(2) .5317(11) .6956(4) .041(4)
C2 .811(2) .5100(7) .7277(5) .047(5)
C3 .814(2) .4313(7) .7264(5) .049(4)
C4 .661(3) .4096(9) .6939(5) .045(4)
O1 .6047(15) .5900(6) .6861(4) .067(6)
O4 .6174(14) .3526(5) .6838(4) .064(5)
N2 .235(2) .4928(6) .5145(4) .047(5)
C5 .309(2) .5511(8) .4941(5) .044(4)
C6 .315(2) .5404(7) .4400(4) .049(4)
C7 .251(2) .4643(8) .4334(5) .061(5)
C8 .188(3) .4402(9) .4820(6) .058(5)
O5 .365(2) .5991(5) .5161(3) .067(5)
O8 .123(2) .3860(6) .4923(4) .092(6)
N3 .2103(14) .2611(5) .1235(3) .036(5)
C31 .191(2) .2225(7) .1704(5) .048(4)
C32 .083(2) .2584(9) .2093(6) .082(6)
C33 .034(2) .2793(8) .1018(5) .049(4)
C34 -.082(2) .2163(9) .0901(6) .064(5)
C35 .317(2) .2136(7) .0917(5) .040(4)
C36 .366(2) .2426(7) .0428(5) .061(5)
C37 .301(2) .3308(6) .1307(5) .048(4)
C38 .482(2) .3279(9) .1529(5) .083(6)
H1 .481 .472 .657 ?
H2 .218 .488 .548 ?
H21 .920 .529 .717 ?
H22 .797 .527 .760 ?
H31 .924 .414 .715 ?
H32 .800 .412 .758 ?
H61 .242 .573 .423 ?
H62 .430 .548 .427 ?
H71 .158 .462 .410 ?
H72 .345 .435 .422 ?
H311 .130 .181 .163 ?
H312 .308 .218 .183 ?
H331 -.029 .307 .125 ?
H332 .056 .303 .072 ?
H351 .426 .205 .108 ?
H352 .245 .174 .086 ?
H371 .316 .350 .099 ?
H372 .229 .357 .152 ?
H321 .070 .234 .239 ?
H322 -.034 .266 .197 ?
H323 .138 .302 .216 ?
H341 -.194 .228 .076 ?
H342 -.103 .191 .119 ?
H343 -.020 .187 .068 ?
H361 .434 .212 .023 ?
H362 .434 .284 .048 ?
H363 .260 .254 .026 ?
H381 .539 .372 .157 ?
H382 .555 .300 .133 ?
H383 .471 .306 .183 ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N1 Br N2 102.8(3) yes
H1 Br H2 96 yes
N1 H1 Br 158 yes
N2 H2 Br 178 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Br N1 3.338(11) yes
Br N2 3.380(10) yes
Br H1 2.44 yes
Br H2 2.43 yes
N1 C1 1.38(3) yes
N1 C4 1.40(2) yes
C1 O1 1.21(2) yes
C1 C2 1.52(2) yes
C2 C3 1.51(2) yes
C3 C4 1.52(2) yes
C4 O4 1.18(2) yes
N2 C5 1.37(2) yes
N2 C8 1.40(2) yes
C5 O5 1.18(2) yes
C5 C6 1.51(2) yes
C6 C7 1.55(2) yes
C7 C8 1.50(2) yes
C8 O8 1.18(2) yes
N3 C31 1.50(2) yes
N3 C33 1.50(2) yes
N3 C35 1.50(2) yes
N3 C37 1.52(2) yes
C31 C32 1.52(2) yes
C33 C34 1.52(2) yes
C35 C36 1.51(2) yes
C37 C38 1.49(2) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139053690
