Diethylammonium heptabromidedicadmium(II)
Willett, Roger D.; Twamley, Brendan; Acta Crystallographica Section E 57 (2001) m573–m575; doi:10.1107/S1600536801018852

data_2200787
_publ_section_title
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 Diethylammonium heptabromidedicadmium(II)
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_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
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?
;
_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       \w
_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/[\s^2^(Fo^2^)+(0.0288P)^2^+3.3912P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0820
_reflns_number_gt                1137
_reflns_number_total             1675
_reflns_threshold_expression     I>2\s(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