The cocrystal structure of 4-nitropyrazole — acetic acid (1/1), C5H7N3O4
Yunzhang, Liu; Lizhen, Chen; Jianlong, Wang; Luyao, Zhang; Jian, Ruan; Zeitschrift für Kristallographie - New Crystal Structures 234 (2019) 1221–1222; doi:10.1515/ncrs-2019-0356

data_8105986
_publ_section_title
;
 The cocrystal structure of 4-nitropyrazole --- acetic acid (1/1),
 C5H7N3O4
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1221
_journal_page_last               1222
_journal_paper_doi               10.1515/ncrs-2019-0356
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         'C3 H3 N3 O2, C2 H4 O2'
_chemical_formula_sum            'C5 H7 N3 O4'
_chemical_formula_weight         173.14
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                103.169(7)
_cell_angle_beta                 90.454(6)
_cell_angle_gamma                96.121(7)
_cell_formula_units_Z            2
_cell_length_a                   5.1166(12)
_cell_length_b                   8.711(2)
_cell_length_c                   8.744(2)
_cell_measurement_reflns_used    583
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.86
_cell_measurement_theta_min      3.77
_cell_volume                     377.10(15)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_av_unetI/netI     0.1229
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2798
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.373
_diffrn_reflns_theta_min         3.774
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_description       column
_exptl_crystal_F_000             180
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         1365
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1383
_refine_ls_R_factor_gt           0.0619
_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^)+(0.0469P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1241
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                785
_reflns_number_total             1365
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2019-0356_suppl.cif
_cod_data_source_block           1
_cod_original_cell_volume        377.08(16)
_cod_database_code               8105986
_shelx_estimated_absorpt_t_min   0.949
_shelx_estimated_absorpt_t_max   0.978