Three-dimensional network in piperazine-1,4-diium‒picrate‒piperazine (1/2/1)
Wang, Zhong-Long; Jia, Li-Hui; Acta Crystallographica Section E 64 (2008) o665–o666; doi:10.1107/S1600536808005710

data_2217960
_publ_section_title
;
 Three-dimensional network in piperazine-1,4-diium--picrate--piperazine
 (1/2/1)
;
_journal_coeditor_code           LH2598
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o665
_journal_page_last               o666
_journal_paper_doi               10.1107/S1600536808005710
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C4 H12 N2 2+, 2C6 H2 N3 O7 -, C4 H10 N2'
_chemical_formula_moiety         'C4 H12 N2 2+, 2C6 H2 N3 O7 -, C4 H10 N2'
_chemical_formula_sum            'C20 H26 N10 O14'
_chemical_formula_weight         630.50
_chemical_name_systematic
;
piperazine-1,4-diium--picrate--piperazine (1/2/1)
;
_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                98.1400(10)
_cell_angle_beta                 98.9740(10)
_cell_angle_gamma                109.2500(10)
_cell_formula_units_Z            1
_cell_length_a                   7.7150(6)
_cell_length_b                   8.1658(6)
_cell_length_c                   11.3024(8)
_cell_measurement_reflns_used    2518
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      26.15
_cell_measurement_theta_min      2.70
_cell_volume                     649.62(8)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '0.3\% wide \w exposures'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine focus sealed Siemens Mo tube'
_diffrn_radiation_type           'Mo k\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6131
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    0.138
_exptl_absorpt_correction_T_max  0.9918
_exptl_absorpt_correction_T_min  0.9629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.274
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2258
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0680
_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^)+(0.0397P)^2^+1.3400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1653
_refine_ls_wR_factor_ref         0.1689
_reflns_number_gt                1917
_reflns_number_total             2258
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2598.cif
_cod_data_source_block           I
_cod_database_code               2217960
_cod_database_fobs_code          2217960