Hydrogen bonding in the crystal structure of the molecular salt of pyrazole–pyrazolium picrate
Su, Ping; Song, Xue-gang; Sun, Ren-qiang; Xu, Xing-man; Acta Crystallographica Section E 72 (2016) 861–863; doi:10.1107/S2056989016008215

data_2241701
_publ_section_title
;
 Hydrogen bonding in the crystal structure of the molecular salt of
 pyrazole--pyrazolium picrate
;
_journal_coeditor_code           LH5810
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              861
_journal_page_last               863
_journal_paper_doi               10.1107/S2056989016008215
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C3 H5 N2 +, C6 H2 N3 O7 -, C3 H4 N2'
_chemical_formula_moiety
'C3 H4.48 N2 0.5+, C3 H4.52 N2 0.5+, C6 H2 N3 O7 -'
_chemical_formula_sum            'C12 H11 N7 O7'
_chemical_formula_weight         365.28
_chemical_name_systematic
;
1<i>H</i>-Pyrazol-2-ium 2,4,6-trinitrophenolate 1<i>H</i>-pyrazole
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 92.029(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.2447(14)
_cell_length_b                   16.950(5)
_cell_length_c                   21.839(7)
_cell_measurement_reflns_used    1735
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.45
_cell_measurement_theta_min      2.40
_cell_volume                     1570.3(9)
_computing_cell_refinement
;
SAINT (Bruker, 2001)
;
_computing_data_collection
;
SMART (Bruker, 2001)
;
_computing_data_reduction
;
SAINT (Bruker, 2001)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            12038
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         1.521
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_description       needle
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.179
_refine_diff_density_min         -0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3086
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0565
_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^)+(0.0698P)^2^+0.3803P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1574
_reflns_number_gt                1787
_reflns_number_total             3086
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5810sup1.cif
_cod_data_source_block           I
_cod_database_code               2241701
_cod_database_fobs_code          2241701
_shelx_estimated_absorpt_t_min   0.944
_shelx_estimated_absorpt_t_max   0.995
_shelx_hkl_checksum              11418
_shelx_res_checksum              91656