1-Methylpiperazine-1,4-diium tetrachloridozincate hemihydrate
Walha, Sondra; Naïli, Houcine; Yahyaoui, Samia; Mhiri, Tahar; Acta Crystallographica Section E 67 (2011) m1605–; doi:10.1107/S1600536811043236

data_2232535
_publ_section_title
;
 1-Methylpiperazine-1,4-diium tetrachloridozincate hemihydrate
;
_journal_coeditor_code           ZQ2122
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1605
_journal_paper_doi               10.1107/S1600536811043236
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '(C5 H14 N2) [Zn Cl4], 0.5H2 O'
_chemical_formula_moiety         'C5 H14 N2 2+, Cl4 Zn 2-, 0.5(H2 O)'
_chemical_formula_sum            'C5 H15 Cl4 N2 O0.5 Zn'
_chemical_formula_weight         318.36
_chemical_name_systematic
;
1-Methylpiperazine-1,4-diium tetrachloridozincate hemihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.821(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.3210(5)
_cell_length_b                   12.7590(5)
_cell_length_c                   13.7970(3)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.0
_cell_measurement_theta_min      3.5
_cell_volume                     2458.16(14)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4237
_diffrn_reflns_theta_full        32.00
_diffrn_reflns_theta_max         32.00
_diffrn_reflns_theta_min         3.45
_diffrn_standards_number         27355
_exptl_absorpt_coefficient_mu    2.830
_exptl_absorpt_correction_T_max  0.6610
_exptl_absorpt_correction_T_min  0.3930
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(de Meulenaer & Tompa, 1965)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-shaped
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.467
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.026
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.676
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.237
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         4237
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.237
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0157P)^2^+3.8346P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0798
_reflns_number_gt                2996
_reflns_number_total             4237
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zq2122.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C5 H15 Cl4 N2 O0.5 Zn1'
_cod_database_code               2232535
_cod_database_fobs_code          2232535