4-(Furan-2-carbonyl)piperazin-1-ium 3,5-dinitrobenzoate
Kavitha, Channappa N.; Kaur, Manpreet; Jasinski, Jerry P.; Butcher, Ray J.; Yathirajan, H.S.; Acta Crystallographica Section E 70 (2014) o700–o701; doi:10.1107/S160053681401126X

data_2239598
_publ_section_title
;
 4-(Furan-2-carbonyl)piperazin-1-ium 3,5-dinitrobenzoate
;
_journal_coeditor_code           TK5314
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o700
_journal_page_last               o701
_journal_paper_doi               10.1107/S160053681401126X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C9 H13 N2 O2 +, C7 H3 N2 O6 -'
_chemical_formula_moiety         'C9 H13 N2 O2 +, C7 H3 N2 O6 -'
_chemical_formula_sum            'C16 H16 N4 O8'
_chemical_formula_weight         392.33
_chemical_name_common
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1(2-Furoyl)piperazinium 3,5-dinitrobenzoate
;
_chemical_name_systematic
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4-(Furan-2-carbonyl)piperazin-1-ium 3,5-dinitrobenzoate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.6060(2)
_cell_length_b                   10.4572(2)
_cell_length_c                   33.8766(7)
_cell_measurement_reflns_used    7148
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.2751
_cell_measurement_theta_min      3.9114
_cell_volume                     3402.97(12)
_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  'SHELXL2012 (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 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Agilent Eos Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0791
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            21195
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         72.424
_diffrn_reflns_theta_min         5.223
_exptl_absorpt_coefficient_mu    1.075
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86306
_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    1.532
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.206
_refine_ls_extinction_coef       0.0015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL2012 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         3352
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0723P)^2^+0.8847P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1225
_reflns_number_gt                2915
_reflns_number_total             3352
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5314sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        3402.97(13)
_cod_database_code               2239598
_cod_database_fobs_code          2239598