Crystal structure of non-centrosymmetric bis(4-methoxybenzylammonium) tetrachloridozincate
Mahbouli Rhouma, Najla; Rayes, Ali; Mezzadri, Francesco; Calestani, Gianluca; Loukil, Mohamed; Acta Crystallographica Section E 72 (2016) 1050–1053; doi:10.1107/S2056989016010069

data_2241744
_publ_section_title
;
 Crystal structure of non-centrosymmetric bis(4-methoxybenzylammonium)
 tetrachloridozincate
;
_journal_coeditor_code           WM5302
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1050
_journal_page_last               1053
_journal_paper_doi               10.1107/S2056989016010069
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '(C8 H12 N O)2 [Zn Cl4]'
_chemical_formula_moiety         '2(C8 H12 N O +), Cl4 Zn 2-'
_chemical_formula_sum            'C16 H24 Cl4 N2 O2 Zn'
_chemical_formula_weight         483.54
_chemical_name_systematic
;
Bis(4-methoxybenzylammonium) tetrachloridozincate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 93.482(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.6849(10)
_cell_length_b                   7.4540(7)
_cell_length_c                   13.3961(12)
_cell_measurement_reflns_used    196
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      17.52
_cell_measurement_theta_min      7.30
_cell_volume                     1064.97(17)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 2012), <i>VESTA</i> (Momma & Izumi, 2011) and
SCHAKAL (Keller, 1999)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2132
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.496
_diffrn_reflns_theta_min         1.523
_exptl_absorpt_coefficient_mu    1.667
_exptl_absorpt_correction_T_max  0.827
_exptl_absorpt_correction_T_min  0.604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_description       prism
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.440
_refine_ls_abs_structure_details
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   0.09(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         2132
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0426
_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^)+(0.0576P)^2^+0.2617P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1075
_reflns_number_gt                1932
_reflns_number_total             2132
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5302sup1.cif
_cod_data_source_block           I
_cod_database_code               2241744
_shelx_estimated_absorpt_t_min   0.626
_shelx_estimated_absorpt_t_max   0.838
_shelx_hkl_checksum              42769
_shelx_res_checksum              66155
_cod_database_fobs_code 2241744