The organic‒inorganic hybrid material 1-cyclohexylpiperazine-1,4-diium tetrachloridozincate
Soudani, Sarra; Aubert, Emmanuel; Jelsch, Christian; Ben Nasr, Cherif; Acta Crystallographica Section C 69 (2013) 1304–1306; doi:10.1107/S0108270113026267

data_2019201
_publ_section_title
;
 The organic--inorganic hybrid material 1-cyclohexylpiperazine-1,4-diium
 tetrachloridozincate
;
_journal_coeditor_code           CU3034
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1304
_journal_page_last               1306
_journal_paper_doi               10.1107/S0108270113026267
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '(C10 H22 N2) [Zn Cl4]'
_chemical_formula_moiety         'C10 H22 N2 2+, Cl4 Zn 2-'
_chemical_formula_sum            'C10 H22 Cl4 N2 Zn'
_chemical_formula_weight         377.47
_chemical_name_systematic
;
1-cyclohexylpiperazine-1,4-diium tetrachloridozincate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.3673(2)
_cell_length_b                   9.5997(2)
_cell_length_c                   28.6571(5)
_cell_measurement_reflns_used    9435
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      76.4382
_cell_measurement_theta_min      3.0817
_cell_volume                     3127.14(10)
_computing_cell_refinement       'CrysAlisPro (Agilent, 2012)'
_computing_data_collection       'CrysAlisPro (Agilent, 2012)'
_computing_data_reduction        'CrysAlisPro (Agilent, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 10.4508
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Agilent SuperNova Dual diffractometer (Cu at zero) with Atlas detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            17184
_diffrn_reflns_theta_full        76.24
_diffrn_reflns_theta_max         76.24
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    8.298
_exptl_absorpt_correction_T_max  0.425
_exptl_absorpt_correction_T_min  0.201
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlisPro (Agilent, 2012); analytical numerical absorption correction
using
a multifaceted crystal model based on expressions derived by Clark & Reid
(1995)]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.2602
_exptl_crystal_size_mid          0.2241
_exptl_crystal_size_min          0.1523
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.269
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         3263
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0216
_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^)+(0.0273P)^2^+2.0210P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0550
_refine_ls_wR_factor_ref         0.0557
_reflns_number_gt                3154
_reflns_number_total             3263
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cu3034.cif
_cod_data_source_block           I
_cod_database_code               2019201