1-Diphenylmethyl-4-ethylpiperazine-1,4-diium dichloride
Qiao, Hong-Yun; Xu, Su-Hai; Jiang, He-Xia; Acta Crystallographica Section E 66 (2010) o1861–; doi:10.1107/S1600536810024530

data_2226751
_publ_section_title
;
 1-Diphenylmethyl-4-ethylpiperazine-1,4-diium dichloride
;
_journal_coeditor_code           ZQ2043
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1861
_journal_paper_doi               10.1107/S1600536810024530
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C19 H26 N2 2+, 2Cl -'
_chemical_formula_moiety         'C19 H26 N2 2+, 2(Cl -)'
_chemical_formula_sum            'C19 H26 Cl2 N2'
_chemical_formula_weight         353.32
_chemical_name_systematic
;
1-Diphenylmethyl-4-ethylpiperazine-1,4-diium dichloride
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.35(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.069(3)
_cell_length_b                   7.2950(15)
_cell_length_c                   18.565(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      9
_cell_volume                     1958.3(8)
_computing_cell_refinement       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            3684
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_diffrn_reflns_theta_max         25.27
_diffrn_reflns_theta_min         1.41
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 3
_diffrn_standards_interval_time  120
_diffrn_standards_number         200
_exptl_absorpt_coefficient_mu    0.333
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.907
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
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_refine_diff_density_max         0.381
_refine_diff_density_min         -0.248
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         3542
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0650P)^2^+0.1129P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1573
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_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zq2043.cif
_cod_data_source_block           I
_cod_original_cell_volume        1958.3(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2226751
_cod_database_fobs_code          2226751