1-Piperonylpiperazinium 4-nitrobenzoate monohydrate
Kavitha, Channappa N.; Kaur, Manpreet; Anderson, Brian J.; Jasinski, Jerry P.; Yathirajan, H. S.; Acta Crystallographica Section E 70 (2014) o270–o271; doi:10.1107/S160053681400261X

data_2239432
_publ_section_title
;
 1-Piperonylpiperazinium 4-nitrobenzoate monohydrate
;
_journal_coeditor_code           LD2118
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o270
_journal_page_last               o271
_journal_paper_doi               10.1107/S160053681400261X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C12 H17 N2 O2 +, C7 H4 N O4 -, H2 O'
_chemical_formula_moiety         'C12 H17 N2 O2 +, C7 H4 N O4 -, H2 O'
_chemical_formula_sum            'C19 H23 N3 O7'
_chemical_formula_weight         405.40
_chemical_name_common
;
1-Piperonylpiperazinium 4-nitrobenzoate monohydrate
;
_chemical_name_systematic
;
1-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-ium 4-nitrobenzoate monohydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                92.561(7)
_cell_angle_beta                 98.753(7)
_cell_angle_gamma                93.326(7)
_cell_formula_units_Z            2
_cell_length_a                   6.0745(5)
_cell_length_b                   12.0617(11)
_cell_length_c                   13.4817(10)
_cell_measurement_reflns_used    2866
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.3762
_cell_measurement_theta_min      3.3189
_cell_volume                     973.20(14)
_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  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution
;
SUPERFLIP (Palatinus & Chapuis, 2007; Palatinus & van der Lee,
2008;
Palatinus <i>et al.</i>, 2012)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Agilent Xcalibur (Eos, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6403
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.378
_diffrn_reflns_theta_min         3.322
_exptl_absorpt_coefficient_mu    0.898
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO and CrysAlis RED; Agilent, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_description       irregular
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.199
_refine_ls_extinction_coef       0.0049(6)
_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   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3761
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0427
_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^)+(0.0563P)^2^+0.0984P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1199
_reflns_number_gt                3196
_reflns_number_total             3761
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ld2118sup1.cif
_cod_data_source_block           I
_cod_database_code               2239432
_cod_database_fobs_code          2239432
_shelxl_version_number           .000002012