1-(4-Chlorophenyl)piperazine-1,4-diium tetrachloridozincate(II) monohydrate
Ben Gharbia, Imen; Kefi, Riadh; El Glaoui, Meher; Jeanneau, Erwann; Ben Nasr, Cherif; Acta Crystallographica Section E 64 (2008) m880–; doi:10.1107/S1600536808016590

data_2218601
_publ_section_title
;
 1-(4-Chlorophenyl)piperazine-1,4-diium tetrachloridozincate(II)
 monohydrate
;
_journal_coeditor_code           BG2190
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m880
_journal_paper_doi               10.1107/S1600536808016590
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '(C10 H15 Cl N2) [Zn Cl4] , H2 O'
_chemical_formula_moiety         'C10 H15 Cl N2 2+ , Cl4 Zn 2- , H2 O'
_chemical_formula_sum            'C10 H17 Cl5 N2 O Zn'
_chemical_formula_weight         423.90
_chemical_name_systematic
;
1-(4-chlorophenyl)piperazine-1,4-diium tetrachloridozincate(II) monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 103.012(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2036(2)
_cell_length_b                   15.1575(5)
_cell_length_c                   15.4870(5)
_cell_measurement_reflns_used    19642
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.878
_cell_measurement_theta_min      0.730
_cell_volume                     1647.58(9)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1998)'
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.085
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20612
_diffrn_reflns_theta_full        27.123
_diffrn_reflns_theta_max         27.962
_diffrn_reflns_theta_min         1.904
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.294
_exptl_absorpt_correction_T_max  0.59
_exptl_absorpt_correction_T_min  0.34
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(de Meulenaer & Tompa, 1965)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.69
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.8945
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         3203
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.000411
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
weight = 1.0/[1.57+1.32*x+0.866*(2x^2^-1)] * [1-(deltaF/6*sigmaF)^2^]^2^
where x= Fcalc/Fmax
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0828
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0627
_reflns_number_gt                3369
_reflns_number_total             3901
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2190.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C10 H17 Cl5 N2 O1 Zn1'
_cod_database_code               2218601
_cod_database_fobs_code          2218601