Bis(tetra-<i>n</i>-butylammonium) tetrabromidozincate(II)
Feng-Xian Gao; Wen Gu; Yong-Sheng Yang; Jing Qian; Shi-Ping Yan; Acta Crystallographica Section E 63 (2007) m1621–m1621; doi:10.1107/S160053680702140X

data_2213871
_publ_section_title
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 Bis(tetra-<i>n</i>-butylammonium) tetrabromidozincate(II)
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_journal_coeditor_code           LH2361
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1621
_journal_page_last               m1621
_journal_paper_doi               10.1107/S160053680702140X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[(C4 H9)4 N]2 [Zn Br4]'
_chemical_formula_moiety         '2C16 H36 N 2+ , Br4 Zn 2-'
_chemical_formula_sum            'C32 H72 Br4 N2 Zn'
_chemical_formula_weight         869.93
_chemical_name_systematic
;
Bis(tetra-n-butylammonium) tetrabromozincate(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 116.133(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.530(2)
_cell_length_b                   15.4906(18)
_cell_length_c                   18.657(2)
_cell_measurement_reflns_used    3229
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      1.38
_cell_volume                     4288.9(9)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0790
_diffrn_reflns_av_sigmaI/netI    0.1181
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24548
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         1.38
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.319
_exptl_absorpt_correction_T_max  0.500
_exptl_absorpt_correction_T_min  0.399
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.652
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         8766
_refine_ls_number_restraints     106
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.1806
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0697P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1613
_reflns_number_gt                3455
_reflns_number_total             8766
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            lh2361.cif
_cod_data_source_block           I
_cod_original_cell_volume        4289.0(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C32 H72 Br4 N2 Zn '
_cod_database_code               2213871
_cod_database_fobs_code          2213871