Crystal structure of 3,4-dinitropyrazole, C3H2N4O4
Lizhen, Chen; Liang, Song; Duanlin, Cao; Jianlong, Wang; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 1099–1100; doi:10.1515/ncrs-2016-0075

data_8107113
_publ_section_title
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 Crystal structure of 3,4-dinitropyrazole, C3H2N4O4
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1099
_journal_page_last               1100
_journal_paper_doi               10.1515/ncrs-2016-0075
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C3 H2 N4 O4'
_chemical_formula_sum            'C3 H2 N4 O4'
_chemical_formula_weight         158.09
_chemical_melting_point          360.65
_chemical_name_common            3,4-dinitropyrazole
_chemical_name_systematic
;
3,4-dinitro-1H-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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 93.962(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.7013(13)
_cell_length_b                   12.0797(10)
_cell_length_c                   9.7587(7)
_cell_measurement_reflns_used    1277
_cell_measurement_temperature    105.3
_cell_measurement_theta_max      29.4145
_cell_measurement_theta_min      3.0635
_cell_volume                     1140.9(2)
_computing_cell_refinement       CrysAlis^Pro^
_computing_data_collection       CrysAlis^Pro^
_computing_data_reduction        CrysAlis^Pro^
_computing_molecular_graphics    OLEX2
_computing_publication_material  OLEX2
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SHELXS-2007
_diffrn_ambient_temperature      105.3
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4485
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.32
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.171
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies,Version 1.171.35.11 
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2220
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0408
_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^)+(0.0382P)^2^+0.3932P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.1001
_reflns_number_gt                1813
_reflns_number_total             2220
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2016-0075_suppl.cif
_cod_data_source_block           exp_01
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_site_refinement_flags_posn' value 'd' was changed to
'D' in accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (22 times).

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_cell_volume        1140.88(19)
_cod_database_code               8107113