#------------------------------------------------------------------------------
#$Date: 2019-10-05 18:23:51 +0300 (Sat, 05 Oct 2019) $
#$Revision: 7217 $
#$URL: svn://www.crystallography.net/cod-tools/trunk/tests/inputs/spacegroup-builder/cif/2006032.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_2006032
loop_
_publ_author_name
'Ralle, M.'
'Bryan, J. C.'
'Habenschuss, A.'
'Wunderlich, B.'
_publ_section_title
;
 Low-Temperature Phase of Tetraethylammonium Bromide
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              488
_journal_page_last               490
_journal_paper_doi               10.1107/S0108270196015399
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[(C2 H5)4 N] + , Br -'
_chemical_formula_moiety         '(C8 H20 N 1+) (Br 1-)'
_chemical_formula_sum            'C8 H20 Br N'
_chemical_formula_weight         210.16
_chemical_name_common            'Tetraethylammonium Bromide'
_chemical_name_systematic        ' EthanaminiumN,N,N-triethyl Bromide'
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_type_scat_source
;International Tables for Crystallography (1992, Vol C,
 Tables 4.2.6.8 and 6.1.1.4
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   12.0128(10)
_cell_length_b                   12.0128(10)
_cell_length_c                   35.160(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      15.5
_cell_measurement_theta_min      10.3
_cell_volume                     4394.1(6)
_computing_cell_refinement       CAD-4-PC
_computing_data_collection       'CAD-4-PC (Enraf-Nonius, 1993)'
_computing_data_reduction        'XCAD4 (Harms, 1995)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1971); SHELXTL (Siemens, 1995)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_measurement_device       'ENRAF NONIUS CAD4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_av_sigmaI/netI    0.032
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            4790
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.15
_exptl_absorpt_correction_T_max  0.168
_exptl_absorpt_correction_T_min  0.113
_exptl_absorpt_correction_type   'empirical via \y scans (Siemens, 1995)'
_exptl_crystal_colour            'colorless, transparent'
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1980
_exptl_crystal_size_max          0.74
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.43
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.28
_refine_ls_extinction_coef       0.00150(10)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.06
_refine_ls_goodness_of_fit_obs   1.10
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     50
_refine_ls_number_reflns         1010
_refine_ls_R_factor_all          0.054
_refine_ls_R_factor_obs          0.026
_refine_ls_shift/esd_max         0.012
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0295P)^2^+9.6217P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.071
_refine_ls_wR_factor_obs         0.061
_reflns_number_observed          682
_reflns_number_total             1010
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bk1293.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0295P)^2^+9.6217P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0295P)^2^+9.6217P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               2006032
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-y,-x,1/2+z
x,x-y,1/2+z
-x+y,y,1/2+z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
y,x,1/2-z
-x,-x+y,1/2-z
x-y,-y,1/2-z
1/3+x,2/3+y,2/3+z
1/3-y,2/3+x-y,2/3+z
1/3-x+y,2/3-x,2/3+z
1/3-y,2/3-x,1/6+z
1/3+x,2/3+x-y,1/6+z
1/3-x+y,2/3+y,1/6+z
1/3-x,2/3-y,2/3-z
1/3+y,2/3-x+y,2/3-z
1/3+x-y,2/3+x,2/3-z
1/3+y,2/3+x,1/6-z
1/3-x,2/3-x+y,1/6-z
1/3+x-y,2/3-y,1/6-z
2/3+x,1/3+y,1/3+z
2/3-y,1/3+x-y,1/3+z
2/3-x+y,1/3-x,1/3+z
2/3-y,1/3-x,5/6+z
2/3+x,1/3+x-y,5/6+z
2/3-x+y,1/3+y,5/6+z
2/3-x,1/3-y,1/3-z
2/3+y,1/3-x+y,1/3-z
2/3+x-y,1/3+x,1/3-z
2/3+y,1/3+x,5/6-z
2/3-x,1/3-x+y,5/6-z
2/3+x-y,1/3-y,5/6-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Br1 0.0257(2) 0.01283(11) 0.000 0.0257(2) 0.000 0.0207(3)
Br2 0.0290(2) 0.01448(10) 0.000 0.0290(2) 0.000 0.0227(3)
N 0.020(2) 0.0102(8) -0.0006(12) 0.0162(11) -0.0003(6) 0.0126(13)
C1 0.036(2) 0.0164(13) 0.0011(12) 0.0230(14) 0.0045(11) 0.0150(12)
C2 0.030(2) 0.0143(13) 0.0020(10) 0.031(2) 0.0036(11) 0.0136(12)
C3 0.0249(14) 0.0086(12) -0.0001(11) 0.0233(14) 0.0008(11) 0.0194(13)
C4 0.0195(15) 0.010(2) -0.0008(11) 0.051(2) 0.0027(13) 0.0286(15)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_type_symbol
Br1 1 0.0000 0.0000 0.0000 0.0240(2) Uani d S Br
Br2 1 0.6667 0.3333 0.01103(1) 0.0269(2) Uani d S Br
N 1 0.6667 0.6543(2) 0.0833 0.0159(6) Uani d S N
C1 1 0.6766(3) 0.7342(2) 0.04868(6) 0.0240(6) Uani d . C
H1A 1 0.6047 0.7521 0.04935 0.029 Uiso calc R H
H1B 1 0.7576 0.8176 0.05040 0.029 Uiso calc R H
C2 1 0.6738(3) 0.6729(2) 0.01080(6) 0.0255(7) Uani d . C
H2A 1 0.7020 0.7379 -0.00932 0.038 Uiso calc R H
H2B 1 0.5861 0.6038 0.0055 0.038 Uiso calc R H
H2C 1 0.7315 0.6374 0.0118 0.038 Uiso calc R H
C3 1 0.5507(3) 0.5207(3) 0.08034(7) 0.0241(6) Uani d . C
H3A 1 0.5469 0.4711 0.10327 0.029 Uiso calc R H
H3B 1 0.5616 0.4769 0.05802 0.029 Uiso calc R H
C4 1 0.4240(3) 0.5193(3) 0.07648(8) 0.0364(8) Uani d . C
H4A 1 0.4088 0.5561 0.0994 0.055 Uiso calc R H
H4B 1 0.3539 0.4305 0.0733 0.055 Uiso calc R H
H4C 1 0.4275 0.5702 0.0543 0.055 Uiso calc R H
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 N C1 . 23_655 107.3(3) yes
C1 N C3 . . 110.71(15) yes
C1 N C3 . 23_655 110.92(15) yes
C3 N C3 . 23_655 106.3(3) yes
C3 N C1 . 23_655 110.92(15) no
C3 N C1 23_655 23_655 110.71(15) no
C2 C1 N . . 115.0(2) yes
N C3 C4 . . 113.9(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N C1 . 1.518(3) yes
N C1 23_655 1.518(3) no
N C3 . 1.514(3) yes
N C3 23_655 1.514(3) no
C1 C2 . 1.514(3) yes
C3 C4 . 1.519(4) yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C4 C3 N C1 -58.6(3)
C3 N C1 C2 -52.9(3)
