Crystal structure of 4-bromo-3-nitro-1H-pyrazole-5-carboxylic acid monohydrate, C4H2N3BrO4·H2O
Radović, Ana; Giester, Gerald; Tomić, Zoran D.; Kočović, David; Jaćimović, Željko K.; Zeitschrift für Kristallographie - New Crystal Structures 238 (2023) 827–829; doi:10.1515/ncrs-2023-0199

data_8107574
_publ_section_title
;
 Crystal structure of 4-bromo-3-nitro-1H-pyrazole-5-carboxylic acid
 monohydrate, C4H2N3BrO4&#x00B7;H2O
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              827
_journal_page_last               829
_journal_paper_doi               10.1515/ncrs-2023-0199
_journal_volume                  238
_journal_year                    2023
_chemical_formula_moiety         'C4 H2 Br N3 O4, H2 O'
_chemical_formula_sum            'C4 H4 Br N3 O5'
_chemical_formula_weight         254.01
_chemical_name_systematic
;
 4-bromo-3-nitro-1H-pyrazole-5-carboxylic acid monohydrate
;
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 100.145(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.177(2)
_cell_length_b                   10.999(3)
_cell_length_c                   10.414(3)
_cell_measurement_reflns_used    6750
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.97
_cell_measurement_theta_min      2.72
_cell_volume                     809.2(4)
_computing_cell_refinement       'APEX2 (Bruker, 2008)'
_computing_data_collection       'SAINT (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2006)'
_computing_publication_material
;
WinGX publication routines (Farrugia, 2012)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker ApexII-CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16034
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.384
_diffrn_reflns_theta_min         2.716
_exptl_absorpt_coefficient_mu    5.076
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.085
_exptl_crystal_description       stick
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         1646
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0379
_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^)+1.8485P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0714
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1323
_reflns_number_total             1646
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2023-0199_suppl_001.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        809.3(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8107574
_shelx_estimated_absorpt_t_min   0.516
_shelx_estimated_absorpt_t_max   0.631
_shelxl_version_number           2013-2
_shelx_res_checksum              63360
_shelx_hkl_checksum              96621