1,1,4,4-Tetramethylpiperazinediium dibromide
Kärnä, Minna; Lahtinen, Manu; Valkonen, Jussi; Acta Crystallographica Section E 65 (2009) o2952–; doi:10.1107/S1600536809045139

data_2223710
_publ_section_title
;
 1,1,4,4-Tetramethylpiperazinediium dibromide
;
_journal_coeditor_code           CV2642
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2952
_journal_paper_doi               10.1107/S1600536809045139
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C8 H20 N2 2+, 2Br -'
_chemical_formula_moiety         'C8 H20 N2 2+, 2(Br -)'
_chemical_formula_sum            'C8 H20 Br2 N2'
_chemical_formula_weight         304.08
_chemical_name_systematic
;
1,1,4,4-Tetramethylpiperazinediium dibromide
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.79(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.8769(12)
_cell_length_b                   8.4584(17)
_cell_length_c                   11.200(2)
_cell_measurement_reflns_used    3094
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      0.41
_cell_volume                     556.08(19)
_computing_cell_refinement
;
DENZO-SMN (Otwinowski & Minor, 1997; Otwinowski <i>et al.</i>,
2003)
;
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction
;
DENZO-SMN (Otwinowski & Minor, 1997; Otwinowski <i>et al.</i>,
2003)
;
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEXII'
_diffrn_measurement_method       '\f and \w'
_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  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5032
_diffrn_reflns_theta_full        28.24
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.245
_exptl_absorpt_correction_T_max  0.3902
_exptl_absorpt_correction_T_min  0.2959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.816
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.697
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         1370
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0256P)^2^+0.3220P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0590
_refine_ls_wR_factor_ref         0.0614
_reflns_number_gt                1223
_reflns_number_total             1370
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2642.cif
_cod_data_source_block           I
_cod_original_cell_volume        556.07(19)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2223710
_cod_database_fobs_code          2223710