#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/01/2010100.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_2010100
loop_
_publ_author_name
'Geselle, M.'
'Fuess, H.'
_publ_section_title
;
 Bis(tetraethylammonium) tetrabromocadmate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1582
_journal_page_last               1585
_journal_paper_doi               10.1107/S0108270194005366
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         '(C8 H20 N 1)2 2+, Cd Br4 2-'
_chemical_formula_structural     '(C8 H20 N 1)2 2+, Cd Br4 2-'
_chemical_formula_sum            'C16 H40 Br4 Cd N2'
_chemical_formula_weight         692.53
_chemical_name_common
;
bis(tetraethylammonium) tetrabromocadmate
;
_chemical_name_systematic
;
bis(tetraethylammonium) tetrabromocadmate
;
_space_group_IT_number           113
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   13.4530(9)
_cell_length_b                   13.4530(9)
_cell_length_c                   14.3945(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      10.822
_cell_measurement_theta_min      2.557
_cell_volume                     2605.2(3)
_computing_cell_refinement
;
Enraf-Nonius CAD4 software
;
_computing_data_collection
;
Enraf-Nonius CAD4 software
;
_computing_data_reduction        'Xtal3.2 (Hall, Flack & Stewart, 1992)'
_computing_molecular_graphics    Xtal3.2
_computing_publication_material  Xtal3.2_BONDLA_CIFIO
_computing_structure_refinement  Xtal3.2_CRYLSQ
_computing_structure_solution    Xtal3.2
_diffrn_ambient_temperature      298
_diffrn_measurement_device
;
Enraf-Nonius CAD4 four-circle diffractometer
;
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         Xray-tube
_diffrn_radiation_type           Mo_K\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  .048
_diffrn_reflns_av_sigmaI/netI    .056
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4842
_diffrn_reflns_theta_max         22.96
_diffrn_reflns_theta_min         1.41
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.92
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.49
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.225
_exptl_crystal_size_min          0.075
_refine_diff_density_max         1.37
_refine_diff_density_min         -1.21
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.826
_refine_ls_goodness_of_fit_obs   1.847
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     82
_refine_ls_number_reflns         740
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          .139
_refine_ls_R_factor_obs          .058
_refine_ls_shift/esd_max         .104
_refine_ls_shift/esd_mean        .015
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      w=?
_refine_ls_wR_factor_all         .097
_refine_ls_wR_factor_obs         .079
_reflns_number_observed          1401
_reflns_number_total             1106
_reflns_observed_criterion       refl_observed_if_F_>_2.00_sigma(F)
_cod_data_source_file            du1087.cif
_cod_data_source_block           TETBrCd
_cod_original_cell_volume        2605.2(4)
_cod_original_sg_symbol_Hall     P_-4_2ab
_cod_original_formula_sum        'C16 H40 Br4 Cd1 N2'
_cod_database_code               2010100
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
1/2+x,1/2-y,-z
-x,-y,+z
1/2-x,1/2+y,-z
1/2-y,1/2-x,+z
-y,+x,-z
+y,-x,-z
1/2+y,1/2+x,+z
loop_
_atom_site_label
_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_calc_attached_atom
Cd .74740(10) .75260(10) .72730(10) .0620(10) Uani ? ?
Br1 .5700(2) .7048(2) .7793(2) .101(2) Uani ? ?
Br2 .8700(2) .6300(2) .8032(3) .094(2) Uani ? ?
Br3 .7554(2) .7445(2) .5479(2) .086(2) Uani ? ?
N1 .50000 .50000 .50000 .050(10) Uani ? ?
C1 .545(2) .4170(10) .558(2) .094(8) Uiso ? ?
C2 .621(2) .452(2) .628(2) .100(8) Uiso ? ?
N2 1.00000 .50000 .486(3) .09(2) Uani ? ?
C3 .910(3) .501(4) .421(4) .17(3) Uiso ? ?
C4 .907(3) .593(3) .360(4) .15(2) Uiso ? ?
C5 .911(3) .493(3) .551(2) .090(10) Uiso ? ?
C6 .906(2) .406(2) .618(2) .110(10) Uiso ? ?
N3 .7910(10) .2910(10) .9210(10) .060(10) Uani ? ?
C7 .8330(10) .3330(10) 1.011(2) .110(10) Uiso ? ?
C8 .912(2) .412(2) .997(3) .15(2) Uiso ? ?
C9 .712(2) .212(2) .945(3) .13(2) Uiso ? ?
C10 .659(3) .159(3) .867(3) .16(2) Uiso ? ?
C11 .751(2) .372(2) .8580(10) .105(8) Uiso ? ?
C12 .669(2) .427(2) .911(2) .130(10) Uiso ? ?
H11 .49240 .38497 .59197 .20000 Uiso calc ?
H12 .57724 .37138 .52010 .20000 Uiso calc ?
H21 .67169 .48730 .59834 .20000 Uiso calc ?
H22 .58685 .50090 .67021 .20000 Uiso calc ?
H23 .64714 .40350 .66767 .20000 Uiso calc ?
H71 .77857 .36011 1.04765 .20000 Uiso calc ?
H81 .96288 .38137 .95981 .20000 Uiso calc ?
H83 .93417 .43419 1.05190 .20000 Uiso calc ?
H91 .74855 .16702 .98743 .20000 Uiso calc ?
H101 .62957 .21111 .83535 .20000 Uiso calc ?
H103 .61463 .11463 .89087 .20000 Uiso calc ?
H111 .79942 .41750 .83969 .20000 Uiso calc ?
H112 .72027 .34262 .80440 .20000 Uiso calc ?
H121 .61824 .38265 .93015 .20000 Uiso calc ?
H122 .69739 .45752 .96543 .20000 Uiso calc ?
H123 .64163 .47764 .87280 .20000 Uiso calc ?
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cd -1.005 1.202 IntTabIV_Tables_2.2B_and_2.3.1
Br -.374 2.456 IntTabIV_Tables_2.2B_and_2.3.1
N .004 .003 IntTabIV_Tables_2.2B_and_2.3.1
C .002 .002 IntTabIV_Tables_2.2B_and_2.3.1
H 0 0 IntTabIV_Tables_2.2B_and_2.3.1
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
1 1 5
5 1 1
1 5 1
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 N1 C1 . 3_665 113.0(10) yes
C1 N1 C1 . 6_656 108.0(10) yes
C1 N1 C1 . 7_566 108.0(10) yes
C1 N1 C1 3_665 6_656 108.0(10) yes
C1 N1 C1 3_665 7_566 108.0(10) yes
C1 N1 C1 6_656 7_566 113.0(10) yes
N1 C1 C2 . . 114(2) yes
N1 C1 H11 . . 108(2) ?
N1 C1 H12 . . 110(2) ?
C2 C1 H11 . . 108(2) ?
C2 C1 H12 . . 107(2) ?
H11 C1 H12 . . 110(2) ?
C1 C2 H21 . . 110(2) ?
C1 C2 H22 . . 107(2) ?
C1 C2 H23 . . 116(2) ?
H21 C2 H22 . . 107(3) ?
H21 C2 H23 . . 112(2) ?
H22 C2 H23 . . 105(2) ?
Br1 Cd Br2 . . 108.00(10) yes
Br1 Cd Br3 . . 108.50(10) yes
Br1 Cd Br1 . 5_665 112.10(10) yes
Br2 Cd Br3 . . 111.70(10) yes
Br2 Cd Br1 . 5_665 108.00(10) yes
Br3 Cd Br1 . 5_665 108.50(10) yes
C3 N2 C5 . . 75(2) ?
C3 N2 C3 . 3_765 105(4) yes
C3 N2 C5 . 3_765 176(2) ?
C3 N2 C3 . 5_665 67(3) ?
C3 N2 C5 . 5_665 114(2) yes
C3 N2 C3 . 8_545 69(3) ?
C3 N2 C5 . 8_545 110(2) yes
C5 N2 C3 . 3_765 176(2) ?
C5 N2 C5 . 3_765 105(3) yes
C5 N2 C3 . 5_665 114(2) yes
C5 N2 C5 . 5_665 74(2) ?
C5 N2 C3 . 8_545 110(2) yes
C5 N2 C5 . 8_545 62(2) ?
C3 N2 C5 3_765 3_765 75(2) ?
C3 N2 C3 3_765 5_665 69(3) ?
C3 N2 C5 3_765 5_665 110(2) ?
C3 N2 C3 3_765 8_545 67(3) ?
C3 N2 C5 3_765 8_545 114(2) ?
C5 N2 C3 3_765 5_665 110(2) ?
C5 N2 C5 3_765 5_665 62(2) ?
C5 N2 C3 3_765 8_545 114(2) ?
C5 N2 C5 3_765 8_545 74(2) ?
C3 N2 C5 5_665 5_665 75(2) ?
C3 N2 C3 5_665 8_545 105(4) ?
C3 N2 C5 5_665 8_545 176(2) ?
C5 N2 C3 5_665 8_545 176(2) ?
C5 N2 C5 5_665 8_545 105(3) ?
C3 N2 C5 8_545 8_545 75(2) ?
N2 C3 C4 . . 112(3) yes
N2 C3 C3 . 5_665 56(2) ?
N2 C3 C3 . 8_545 55(2) ?
C4 C3 C3 . 5_665 56(3) ?
C4 C3 C3 . 8_545 126(4) ?
C3 C3 C3 5_665 8_545 90(3) ?
C3 C4 C3 . 5_665 68(3) ?
N2 C5 C6 . . 118(3) yes
N2 C5 C5 . 8_545 59(2) ?
C6 C5 C5 . 8_545 59(2) ?
C5 C6 C5 . 8_545 63(2) ?
C7 N3 C9 . . 109(2) yes
C7 N3 C11 . . 111.0(10) yes
C7 N3 C11 . 8_545 111.0(10) yes
C9 N3 C11 . . 113(2) yes
C9 N3 C11 . 8_545 113(2) yes
C11 N3 C11 . 8_545 99.0(10) yes
N3 C7 C8 . . 115(2) yes
N3 C7 H71 . . 108.0(10) ?
N3 C7 H71 . 8_545 108.0(10) ?
C8 C7 H71 . . 110(2) ?
C8 C7 H71 . 8_545 110(2) ?
H71 C7 H71 . 8_545 105(2) ?
C7 C8 H81 . . 106(3) ?
C7 C8 H83 . . 111(4) ?
C7 C8 H81 . 8_545 106(3) ?
H81 C8 H83 . . 113(3) ?
H81 C8 H81 . 8_545 107(4) ?
H83 C8 H81 . 8_545 113(3) ?
N3 C9 C10 . . 119(3) yes
N3 C9 H91 . . 103(2) ?
N3 C9 H91 . 8_545 103(2) ?
C10 C9 H91 . . 113(3) ?
C10 C9 H91 . 8_545 114(3) ?
H91 C9 H91 . 8_545 103(4) ?
C9 C10 H101 . . 102(3) ?
C9 C10 H103 . . 110(4) ?
C9 C10 H101 . 8_545 102(3) ?
H101 C10 H103 . . 114(4) ?
H101 C10 H101 . 8_545 114(5) ?
H103 C10 H101 . 8_545 114(4) ?
N3 C11 C12 . . 108(2) yes
N3 C11 H111 . . 113(2) ?
N3 C11 H112 . . 109(2) ?
C12 C11 H111 . . 109(2) ?
C12 C11 H112 . . 107(2) ?
H111 C11 H112 . . 110(2) ?
C11 C12 H121 . . 111(3) ?
C11 C12 H122 . . 109(2) ?
C11 C12 H123 . . 110(3) ?
H121 C12 H122 . . 108(3) ?
H121 C12 H123 . . 110(3) ?
H122 C12 H123 . . 108(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C1 . . 1.53(2) yes
N1 C1 . 3_665 1.53(2) ?
N1 C1 . 6_656 1.53(2) ?
N1 C1 . 7_566 1.53(2) ?
C1 C2 . . 1.51(3) yes
C1 H11 . . .96(2) ?
C1 H12 . . .93(2) ?
C2 H21 . . .93(3) ?
C2 H22 . . 1.00(3) ?
C2 H23 . . .94(3) ?
Cd Br1 . . 2.582(3) yes
Cd Br2 . . 2.576(3) yes
Cd Br3 . . 2.587(4) yes
Cd Br1 . 5_665 2.582(3) ?
N2 C3 . . 1.53(5) yes
N2 C5 . . 1.53(4) yes
N2 C3 . 3_765 1.53(5) ?
N2 C5 . 3_765 1.53(4) ?
N2 C3 . 5_665 1.53(5) ?
N2 C5 . 5_665 1.53(4) ?
N2 C3 . 8_545 1.53(5) ?
N2 C5 . 8_545 1.53(4) ?
C3 C4 . . 1.52(6) yes
C3 C3 . 5_665 1.69(7) ?
C3 C3 . 8_545 1.73(7) ?
C5 C6 . . 1.52(5) yes
C5 C5 . 8_545 1.58(5) ?
N3 C7 . . 1.53(3) yes
N3 C9 . . 1.53(3) yes
N3 C11 . . 1.52(3) yes
N3 C11 . 8_545 1.52(3) ?
C7 C8 . . 1.51(4) yes
C7 H71 . . .98(2) ?
C7 H71 . 8_545 .98(2) ?
C8 H81 . . .96(4) ?
C8 H83 . . .90(4) ?
C8 H81 . 8_545 .96(4) ?
C9 C10 . . 1.52(5) yes
C9 H91 . . .99(3) ?
C9 H91 . 8_545 .99(3) ?
C10 H101 . . .92(4) ?
C10 H103 . . .91(4) ?
C10 H101 . 8_545 .92(4) ?
C11 C12 . . 1.52(4) yes
C11 H111 . . .94(2) ?
C11 H112 . . .96(2) ?
C12 H121 . . .95(3) ?
C12 H122 . . .97(3) ?
C12 H123 . . .95(3) ?
