Bis(4-methylbenzylammonium) tetrabromidozincate
Aarthi, Ramkumar; Thiruvalluvar, Aravazhi Amalan; Ramachandra Raja, Chidambaram; IUCrData 3 (2018) x180648–; doi:10.1107/S241431461800648X

data_1549358
_publ_section_title
;
 Bis(4-methylbenzylammonium) tetrabromidozincate
;
_journal_coeditor_code           WM4078
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x180648
_journal_paper_doi               10.1107/S241431461800648X
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          '(C8 H12 N)2 [Zn Br4]'
_chemical_formula_moiety         '2(C8 H12 N +), Br4 Zn 2-'
_chemical_formula_sum            'C16 H24 Br4 N2 Zn'
_chemical_formula_weight         629.38
_chemical_name_systematic
;
Bis(4-methylbenzylammonium) tetrabromidozincate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0702(5)
_cell_length_b                   26.0585(13)
_cell_length_c                   7.7302(3)
_cell_measurement_reflns_used    9620
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.98
_cell_volume                     2229.95(17)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012), PLATON (Spek, 2009) and
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015b), PLATON (Spek, 2009) and publCIF
(Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker Kappa APEX3 CMOS'
_diffrn_measurement_method       '\w and \f scan'
_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  0.0560
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            27881
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.981
_exptl_absorpt_coefficient_mu    8.269
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.395
_refine_diff_density_min         -1.007
_refine_ls_abs_structure_details
;
Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.18(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.356
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         3809
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.356
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0740
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+30.0130P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1526
_refine_ls_wR_factor_ref         0.1557
_reflns_number_gt                3481
_reflns_number_total             3809
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4078sup1.cif
_cod_data_source_block           I
_cod_database_code               1549358
_shelx_estimated_absorpt_t_min   0.370
_shelx_estimated_absorpt_t_max   0.492
_shelx_hkl_checksum              94896
_shelx_res_checksum              78414
_cod_database_fobs_code 1549358