1-Benzylpiperazine-1,4-diium bis(perchlorate) monohydrate
Kaabi, Kamel; El Glaoui, Meher; Jeanneau, Erwann; Rzaigui, Mohamed; Ben Nasr, Cherif; Acta Crystallographica Section E 66 (2010) o1722–; doi:10.1107/S1600536810023123

data_2226392
_publ_section_title
;
 1-Benzylpiperazine-1,4-diium bis(perchlorate) monohydrate
;
_journal_coeditor_code           CV2717
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1722
_journal_paper_doi               10.1107/S1600536810023123
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C11 H18 N2 2+, 2Cl O4 -, H2 O'
_chemical_formula_moiety         'C11 H18 N2 2+, 2(Cl O4 -), H2 O'
_chemical_formula_sum            'C11 H20 Cl2 N2 O9'
_chemical_formula_weight         395.19
_chemical_name_systematic
;
1-Benzylpiperazine-1,4-diium bis(perchlorate) monohydrate
;
_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
_cell_angle_alpha                70.184(7)
_cell_angle_beta                 83.946(6)
_cell_angle_gamma                70.560(7)
_cell_formula_units_Z            2
_cell_length_a                   8.6632(6)
_cell_length_b                   10.0197(8)
_cell_length_c                   10.8831(7)
_cell_measurement_reflns_used    13879
_cell_measurement_temperature    293
_cell_measurement_theta_max      32.8785
_cell_measurement_theta_min      3.4708
_cell_volume                     838.05(12)
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis Pro (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis Pro (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>,  1996)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur Atlas Gemini ultra'
_diffrn_measurement_method       \w/2\
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            32031
_diffrn_reflns_theta_full        30.974
_diffrn_reflns_theta_max         32.951
_diffrn_reflns_theta_min         3.478
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.436
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlisPro; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             412.000
_exptl_crystal_size_max          0.531
_exptl_crystal_size_mid          0.402
_exptl_crystal_size_min          0.247
_refine_diff_density_max         1.043
_refine_diff_density_min         -0.876
_refine_ls_extinction_coef       0.062(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         5885
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.199
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0663
_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^)+(0.15P)^2^+0.05P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2166
_refine_ls_wR_factor_ref         0.2396
_reflns_number_gt                3882
_reflns_number_total             5885
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv2717.cif
_cod_data_source_block           I
_cod_database_code               2226392
_cod_database_fobs_code          2226392