1-Piperonylpiperazinium picrate
Kavitha, Channappa N.; Kaur, Manpreet; Anderson, Brian J.; Jasinski, Jerry P.; Yathirajan, H. S.; Acta Crystallographica Section E 70 (2014) o208–o209; doi:10.1107/S1600536814001524

data_2238971
_publ_section_title
;
 1-Piperonylpiperazinium picrate
;
_journal_coeditor_code           SJ5385
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o208
_journal_page_last               o209
_journal_paper_doi               10.1107/S1600536814001524
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C12 H17 N2 O2 +, C6 H2 N3 O7 -'
_chemical_formula_moiety         'C12 H17 N2 O2 +, C6 H2 N3 O7 -'
_chemical_formula_sum            'C18 H19 N5 O9'
_chemical_formula_weight         449.38
_chemical_name_common
;
1-Piperonylpiperazinium picrate
;
_chemical_name_systematic
;
4-(2<i>H</i>-1,3-Benzodioxol-5-ylmethyl)piperazin-1-ium
2,4,6-trinitrophenolate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                90
_cell_angle_beta                 96.5141(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0864(2)
_cell_length_b                   6.96981(11)
_cell_length_c                   23.4898(4)
_cell_measurement_reflns_used    4971
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.3749
_cell_measurement_theta_min      3.6778
_cell_volume                     1966.00(6)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis RED (Agilent, 2012)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Agilent Gemini EOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            12154
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.525
_diffrn_reflns_theta_min         3.788
_exptl_absorpt_coefficient_mu    1.064
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO and CrysAlis RED; Agilent, 2012)
;
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_description       irregular
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.209
_refine_ls_extinction_coef       0.0016(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3837
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0425
_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^)+(0.0679P)^2^+0.5476P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1205
_reflns_number_gt                3316
_reflns_number_total             3837
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5385sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1965.99(6)
_cod_database_code               2238971
_cod_database_fobs_code          2238971
_shelx_hkl_checksum              45740
_shelx_res_checksum              19714