1-(2,3-Dimethylphenyl)piperazine-1,4-diium tetrachloridocuprate(II)
Ben Mabrouk, Safa; Ameur, Iness; Abid, Sonia; Rzaigui, Mohamed; Acta Crystallographica Section E 69 (2013) m485–; doi:10.1107/S1600536813021454

data_2238547
_publ_section_title
;
 1-(2,3-Dimethylphenyl)piperazine-1,4-diium tetrachloridocuprate(II)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m485
_journal_paper_doi               10.1107/S1600536813021454
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '(C12 H20 N2) [Cu Cl4]'
_chemical_formula_moiety         'C12 H20 N2 2+, Cl4 Cu 2-'
_chemical_formula_sum            'C12 H20 Cl4 Cu N2'
_chemical_formula_weight         397.64
_chemical_name_systematic
;
1-(2,3-Dimethylphenyl)piperazine-1,4-diium tetrachloridocuprate(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.035(16)
_cell_angle_beta                 79.311(19)
_cell_angle_gamma                81.845(14)
_cell_formula_units_Z            2
_cell_length_a                   7.1986(15)
_cell_length_b                   7.7611(11)
_cell_length_c                   15.635(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10.70
_cell_measurement_theta_min      8.96
_cell_volume                     831.9(3)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1996)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius MACH-3'
_diffrn_measurement_method       'non-profiled omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56087
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0552
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       2
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            9228
_diffrn_reflns_theta_full        27.96
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        7
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.010
_exptl_absorpt_correction_T_max  0.8633
_exptl_absorpt_correction_T_min  0.7864
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(Walker & Stuart, 1983)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             406
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.684
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     172
_refine_ls_number_reflns         8079
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1120
_refine_ls_R_factor_gt           0.0495
_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^)+(0.0614P)^2^+0.0435P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1293
_reflns_number_gt                4600
_reflns_number_total             8079
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ru2053.cif
_cod_data_source_block           I
_cod_database_code               2238547
_cod_database_fobs_code          2238547