Bis(triethylammonium) tetrabromidozincate
Seck, Gorgui Awa; Sene, Aboubacary; Diop, Libasse; Schmidt, Horst; IUCrData 1 (2016) x161317–; doi:10.1107/S2414314616013171

data_1543940
_publ_section_title
;
 Bis(triethylammonium) tetrabromidozincate
;
_journal_issue                   8
_journal_name_full               IUCrData
_journal_page_first              x161317
_journal_paper_doi               10.1107/S2414314616013171
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          '(C6 H16 N)2 [Zn Br4]'
_chemical_formula_moiety         '2(C6 H16 N +), Zn Br4 2-'
_chemical_formula_sum            'C12 H32 Br4 N2 Zn'
_chemical_formula_weight         589.40
_chemical_name_systematic
;
Bis(triethylammonium) tetrabromidozincate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.383(6)
_cell_length_b                   13.145(6)
_cell_length_c                   26.510(11)
_cell_measurement_reflns_used    707
_cell_measurement_temperature    150
_cell_measurement_theta_max      24.42
_cell_measurement_theta_min      2.81
_cell_volume                     4315(3)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2009)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2009)
;
_computing_data_reduction
;
X-RED (Stoe & Cie, 2009)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015), PLATON (Spek, 2009)
and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'combination of /w- and /f-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            35899
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.838
_diffrn_reflns_theta_min         2.387
_exptl_absorpt_coefficient_mu    8.538
_exptl_absorpt_correction_T_max  0.1345
_exptl_absorpt_correction_T_min  0.0739
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(Coppens, 1970)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_description       plate
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.535
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         4597
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0131P)^2^+0.7809P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0435
_refine_ls_wR_factor_ref         0.0453
_reflns_number_gt                3820
_reflns_number_total             4604
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5321sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        4315(4)
_cod_database_code               1543940
_shelx_hkl_checksum              84216
_shelx_res_checksum              97234
_cod_database_fobs_code 1543940