#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/07/2200787.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_2200787
loop_
_publ_author_name
'Willett, Roger D.'
'Twamley, Brendan'
_publ_section_title
;
 Diethylammonium heptabromidedicadmium(II)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m573
_journal_page_last               m575
_journal_paper_doi               10.1107/S1600536801018852
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '(C4 H11 N)3 [Cd2 Br7]'
_chemical_formula_moiety         '3C4 H11 N 1+, Cd2 Br7 3-'
_chemical_formula_sum            'C12 H36 Br7 Cd2 N3'
_chemical_formula_weight         1006.61
_chemical_name_common            '[CdBr4] [CdBr3] + 3 DEAH'
_chemical_name_systematic
;
?
;
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   15.5665(11)
_cell_length_b                   15.5665(11)
_cell_length_c                   6.7777(6)
_cell_measurement_reflns_used    776
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      18.63
_cell_measurement_theta_min      2.61
_cell_volume                     1422.31(19)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997-1998)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_molecular_graphics    'XP in SHELXTL'
_computing_publication_material  'XCIF in SHELXTL'
_computing_structure_refinement  'XL in SHELXTL'
_computing_structure_solution    'XS in SHELXTL (Bruker, 1998)'
_diffrn_ambient_temperature      297(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full .998
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device_type  'Siemens SMART 1K'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0783
_diffrn_reflns_av_sigmaI/netI    .0467
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            15545
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.62
_diffrn_standards_decay_%        <0.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.331
_exptl_absorpt_correction_T_max  .5043
_exptl_absorpt_correction_T_min  .3434
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagon
_exptl_crystal_F_000             940
_exptl_crystal_size_max          .12
_exptl_crystal_size_mid          .09
_exptl_crystal_size_min          .07
_refine_diff_density_max         1.608
_refine_diff_density_min         -.576
_refine_ls_extinction_coef       .0027(2)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_reflns         1675
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          .0699
_refine_ls_R_factor_gt           .0389
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0288P)²+3.3912P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0820
_reflns_number_gt                1137
_reflns_number_total             1675
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wn6067.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2200787
_cod_database_fobs_code          2200787
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, 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_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cd1 .6667 .3333 .15798(16) .0552(3) Uani d S 1 . . Cd
Cd2 1.0000 1.0000 .5000 .0466(4) Uani d S 1 . . Cd
Cd3 1.0000 1.0000 .0000 .0471(4) Uani d S 1 . . Cd
Br1 .6667 .3333 -.2297(2) .0654(4) Uani d S 1 . . Br
Br2 .72593(8) .51568(6) .25058(14) .0736(3) Uani d . 1 . . Br
Br3 .91830(6) .83611(6) .24983(11) .0500(3) Uani d . 1 . . Br
N3 .4059(6) .1582(6) .7506(12) .089(2) Uani d . 1 . . N
H3A .4477 .1856 .6482 .106 Uiso calc R 1 . . H
H3B .4418 .1812 .8619 .106 Uiso calc R 1 . . H
C4 .3333(7) .1917(8) .7451(15) .091(3) Uani d . 1 . . C
H4A .2875 .1633 .8548 .109 Uiso calc R 1 . . H
H4B .2955 .1701 .6235 .109 Uiso calc R 1 . . H
C5 .3868(9) .3031(8) .7579(16) .113(4) Uani d . 1 . . C
H5A .3394 .3255 .7543 .169 Uiso calc R 1 . . H
H5B .4315 .3309 .6484 .169 Uiso calc R 1 . . H
H5C .4235 .3241 .8790 .169 Uiso calc R 1 . . H
C2 .3650(8) .0514(8) .7430(16) .098(4) Uani d . 1 . . C
H2A .3207 .0208 .8541 .118 Uiso calc R 1 . . H
H2B .3266 .0255 .6229 .118 Uiso calc R 1 . . H
C1 .4427(9) .0259(8) .7482(16) .106(4) Uani d . 1 . . C
H1A .4135 -.0449 .7430 .159 Uiso calc R 1 . . H
H1B .4800 .0506 .8679 .159 Uiso calc R 1 . . H
H1C .4859 .0553 .6370 .159 Uiso calc R 1 . . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Br2 Cd1 Br2 3_665 2_655 114.31(2)
Br2 Cd1 Br2 3_665 . 114.31(2)
Br2 Cd1 Br2 2_655 . 114.31(2)
Br2 Cd1 Br1 3_665 . 104.05(3)
Br2 Cd1 Br1 2_655 . 104.05(3)
Br2 Cd1 Br1 . . 104.05(3)
Br3 Cd2 Br3 . 4_776 180.0
Br3 Cd2 Br3 . 6_656 93.21(2)
Br3 Cd2 Br3 4_776 6_656 86.79(2)
Br3 Cd2 Br3 . 2_765 86.79(2)
Br3 Cd2 Br3 4_776 2_765 93.21(2)
Br3 Cd2 Br3 6_656 2_765 93.21(2)
Br3 Cd2 Br3 . 5_566 93.21(2)
Br3 Cd2 Br3 4_776 5_566 86.79(2)
Br3 Cd2 Br3 6_656 5_566 86.79(2)
Br3 Cd2 Br3 2_765 5_566 180.0
Br3 Cd2 Br3 . 3_675 86.79(2)
Br3 Cd2 Br3 4_776 3_675 93.21(2)
Br3 Cd2 Br3 6_656 3_675 180.0
Br3 Cd2 Br3 2_765 3_675 86.79(2)
Br3 Cd2 Br3 5_566 3_675 93.21(2)
Br3 Cd2 Cd3 . 1_556 127.505(16)
Br3 Cd2 Cd3 4_776 1_556 52.495(16)
Br3 Cd2 Cd3 6_656 1_556 52.495(16)
Br3 Cd2 Cd3 2_765 1_556 127.505(16)
Br3 Cd2 Cd3 5_566 1_556 52.495(16)
Br3 Cd2 Cd3 3_675 1_556 127.505(16)
Br3 Cd2 Cd3 . . 52.495(16)
Br3 Cd2 Cd3 4_776 . 127.505(16)
Br3 Cd2 Cd3 6_656 . 127.505(16)
Br3 Cd2 Cd3 2_765 . 52.495(16)
Br3 Cd2 Cd3 5_566 . 127.505(16)
Br3 Cd2 Cd3 3_675 . 52.495(16)
Cd3 Cd2 Cd3 1_556 . 180.0
Br3 Cd3 Br3 5_565 2_765 180.0
Br3 Cd3 Br3 5_565 6_655 86.84(2)
Br3 Cd3 Br3 2_765 6_655 93.16(2)
Br3 Cd3 Br3 5_565 . 93.16(2)
Br3 Cd3 Br3 2_765 . 86.84(2)
Br3 Cd3 Br3 6_655 . 93.16(2)
Br3 Cd3 Br3 5_565 4_775 86.84(2)
Br3 Cd3 Br3 2_765 4_775 93.16(2)
Br3 Cd3 Br3 6_655 4_775 86.84(2)
Br3 Cd3 Br3 . 4_775 180.0
Br3 Cd3 Br3 5_565 3_675 93.16(2)
Br3 Cd3 Br3 2_765 3_675 86.84(2)
Br3 Cd3 Br3 6_655 3_675 180.0
Br3 Cd3 Br3 . 3_675 86.84(2)
Br3 Cd3 Br3 4_775 3_675 93.16(2)
Br3 Cd3 Cd2 5_565 . 127.467(16)
Br3 Cd3 Cd2 2_765 . 52.533(16)
Br3 Cd3 Cd2 6_655 . 127.467(16)
Br3 Cd3 Cd2 . . 52.533(16)
Br3 Cd3 Cd2 4_775 . 127.467(15)
Br3 Cd3 Cd2 3_675 . 52.533(16)
Br3 Cd3 Cd2 5_565 1_554 52.533(16)
Br3 Cd3 Cd2 2_765 1_554 127.467(16)
Br3 Cd3 Cd2 6_655 1_554 52.533(16)
Br3 Cd3 Cd2 . 1_554 127.467(16)
Br3 Cd3 Cd2 4_775 1_554 52.533(15)
Br3 Cd3 Cd2 3_675 1_554 127.467(16)
Cd2 Cd3 Cd2 . 1_554 180.0
Cd3 Br3 Cd2 . . 74.97(2)
C2 N3 C4 . . 115.6(9)
C2 N3 H3A . . 108.4
C4 N3 H3A . . 108.4
C2 N3 H3B . . 108.4
C4 N3 H3B . . 108.4
H3A N3 H3B . . 107.4
N3 C4 C5 . . 109.2(9)
N3 C4 H4A . . 109.8
C5 C4 H4A . . 109.8
N3 C4 H4B . . 109.8
C5 C4 H4B . . 109.8
H4A C4 H4B . . 108.3
C4 C5 H5A . . 109.5
C4 C5 H5B . . 109.5
H5A C5 H5B . . 109.5
C4 C5 H5C . . 109.5
H5A C5 H5C . . 109.5
H5B C5 H5C . . 109.5
C1 C2 N3 . . 111.3(9)
C1 C2 H2A . . 109.4
N3 C2 H2A . . 109.4
C1 C2 H2B . . 109.4
N3 C2 H2B . . 109.4
H2A C2 H2B . . 108.0
C2 C1 H1A . . 109.5
C2 C1 H1B . . 109.5
H1A C1 H1B . . 109.5
C2 C1 H1C . . 109.5
H1A C1 H1C . . 109.5
H1B C1 H1C . . 109.5
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
Cd1 Br2 3_665 2.5853(9) ?
Cd1 Br2 2_655 2.5853(9) ?
Cd1 Br2 . 2.5853(9) ?
Cd1 Br1 . 2.6279(19) ?
Cd2 Br3 . 2.7850(8) ?
Cd2 Br3 4_776 2.7850(8) ?
Cd2 Br3 6_656 2.7850(8) ?
Cd2 Br3 2_765 2.7850(8) ?
Cd2 Br3 5_566 2.7850(8) ?
Cd2 Br3 3_675 2.7850(8) ?
Cd2 Cd3 1_556 3.3888(3) ?
Cd2 Cd3 . 3.3888(3) ?
Cd3 Br3 5_565 2.7836(8) ?
Cd3 Br3 2_765 2.7836(8) ?
Cd3 Br3 6_655 2.7836(8) ?
Cd3 Br3 . 2.7836(8) ?
Cd3 Br3 4_775 2.7836(8) ?
Cd3 Br3 3_675 2.7836(8) ?
Cd3 Cd2 1_554 3.3888(3) ?
N3 C2 . 1.453(11) ?
N3 C4 . 1.465(11) ?
N3 H3A . .9000 ?
N3 H3B . .9000 ?
C4 C5 . 1.504(14) ?
C4 H4A . .9700 ?
C4 H4B . .9700 ?
C5 H5A . .9600 ?
C5 H5B . .9600 ?
C5 H5C . .9600 ?
C2 C1 . 1.449(13) ?
C2 H2A . .9700 ?
C2 H2B . .9700 ?
C1 H1A . .9600 ?
C1 H1B . .9600 ?
C1 H1C . .9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N3 H3A Br2 2_655 .90 2.74 3.556(8) 151
N3 H3B Br2 2_656 .90 2.70 3.555(8) 160
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
Br3 Cd2 Cd3 Br3 . 5_565 60.0
Br3 Cd2 Cd3 Br3 4_776 5_565 -120.0
Br3 Cd2 Cd3 Br3 6_656 5_565 120.0
Br3 Cd2 Cd3 Br3 2_765 5_565 180.0
Br3 Cd2 Cd3 Br3 5_566 5_565 .0
Br3 Cd2 Cd3 Br3 3_675 5_565 -60.0
Cd3 Cd2 Cd3 Br3 1_556 5_565 149.90(2)
Br3 Cd2 Cd3 Br3 . 2_765 -120.0
Br3 Cd2 Cd3 Br3 4_776 2_765 60.0
Br3 Cd2 Cd3 Br3 6_656 2_765 -60.0
Br3 Cd2 Cd3 Br3 5_566 2_765 180.0
Br3 Cd2 Cd3 Br3 3_675 2_765 120.0
Cd3 Cd2 Cd3 Br3 1_556 2_765 -30.10(2)
Br3 Cd2 Cd3 Br3 . 6_655 -60.0
Br3 Cd2 Cd3 Br3 4_776 6_655 120.0
Br3 Cd2 Cd3 Br3 6_656 6_655 .0
Br3 Cd2 Cd3 Br3 2_765 6_655 60.0
Br3 Cd2 Cd3 Br3 5_566 6_655 -120.0
Br3 Cd2 Cd3 Br3 3_675 6_655 180.0
Cd3 Cd2 Cd3 Br3 1_556 6_655 29.90(2)
Br3 Cd2 Cd3 Br3 4_776 . 180.0
Br3 Cd2 Cd3 Br3 6_656 . 60.0
Br3 Cd2 Cd3 Br3 2_765 . 120.0
Br3 Cd2 Cd3 Br3 5_566 . -60.0
Br3 Cd2 Cd3 Br3 3_675 . -120.0
Cd3 Cd2 Cd3 Br3 1_556 . 89.90(2)
Br3 Cd2 Cd3 Br3 . 4_775 180.0
Br3 Cd2 Cd3 Br3 4_776 4_775 .0
Br3 Cd2 Cd3 Br3 6_656 4_775 -120.0
Br3 Cd2 Cd3 Br3 2_765 4_775 -60.0
Br3 Cd2 Cd3 Br3 5_566 4_775 120.0
Br3 Cd2 Cd3 Br3 3_675 4_775 60.0
Cd3 Cd2 Cd3 Br3 1_556 4_775 -90.10(2)
Br3 Cd2 Cd3 Br3 . 3_675 120.0
Br3 Cd2 Cd3 Br3 4_776 3_675 -60.0
Br3 Cd2 Cd3 Br3 6_656 3_675 180.0
Br3 Cd2 Cd3 Br3 2_765 3_675 -120.0
Br3 Cd2 Cd3 Br3 5_566 3_675 60.0
Cd3 Cd2 Cd3 Br3 1_556 3_675 -150.10(2)
Br3 Cd2 Cd3 Cd2 . 1_554 .0
Br3 Cd2 Cd3 Cd2 4_776 1_554 .0
Br3 Cd2 Cd3 Cd2 6_656 1_554 .0
Br3 Cd2 Cd3 Cd2 2_765 1_554 .0
Br3 Cd2 Cd3 Cd2 5_566 1_554 .0
Br3 Cd2 Cd3 Cd2 3_675 1_554 .0
Cd3 Cd2 Cd3 Cd2 1_556 1_554 .0
Br3 Cd3 Br3 Cd2 5_565 . -136.495(10)
Br3 Cd3 Br3 Cd2 2_765 . 43.505(10)
Br3 Cd3 Br3 Cd2 6_655 . 136.495(10)
Br3 Cd3 Br3 Cd2 4_775 . -8E1(10)
Br3 Cd3 Br3 Cd2 3_675 . -43.505(10)
Cd2 Cd3 Br3 Cd2 1_554 . 180.0
Br3 Cd2 Br3 Cd3 4_776 . 8E1(10)
Br3 Cd2 Br3 Cd3 6_656 . -136.520(10)
Br3 Cd2 Br3 Cd3 2_765 . -43.480(10)
Br3 Cd2 Br3 Cd3 5_566 . 136.520(10)
Br3 Cd2 Br3 Cd3 3_675 . 43.480(10)
Cd3 Cd2 Br3 Cd3 1_556 . 180.0
C2 N3 C4 C5 . . 179.0(9)
C4 N3 C2 C1 . . 179.7(9)
