The crystal structure of 1-(2-bromoethane)-4-amine-3,5-dinitropyrazole, C5H6Br1N5O4
Jiaxiang, Zhao; Pengbao, Lian; Jun, Chen; Chong, Li; Jianlong, Wang; Zeitschrift für Kristallographie - New Crystal Structures 237 (2022) 215–216; doi:10.1515/ncrs-2021-0459

data_8105182
_publ_section_title
;
 The crystal structure of 1-(2-bromoethane)-4-amine-3,5-dinitropyrazole,
 C5H6Br1N5O4
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              215
_journal_page_last               216
_journal_paper_doi               10.1515/ncrs-2021-0459
_journal_volume                  237
_journal_year                    2022
_chemical_formula_moiety         'C5 H6 Br N5 O4'
_chemical_formula_sum            'C5 H6 Br N5 O4'
_chemical_formula_weight         280.06
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.4370(4)
_cell_length_b                   6.9921(2)
_cell_length_c                   22.8443(9)
_cell_measurement_reflns_used    4992
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.897
_cell_measurement_theta_min      2.520
_cell_volume                     1826.83(11)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            12423
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.044
_diffrn_reflns_theta_min         2.520
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.506
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.2575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1334 before and 0.0675 after correction. The Ratio of minimum to maximum transmission is 0.3455. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.037
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1803
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0357
_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^)+(0.0607P)^2^+2.6718P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1062
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1507
_reflns_number_total             1803
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2021-0459_suppl.cif
_cod_data_source_block           zbdx-lpb1
_cod_database_code               8105182
_shelx_estimated_absorpt_t_max   0.714
_shelx_estimated_absorpt_t_min   0.533
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H1A(0.026) H1B(0.026) H4A(0.022) H4B(0.022) H5A(0.026) H5B(0.026)
 Fixed X: H1A(0.874614) H1B(0.861801) H4A(0.421123) H4B(0.353803)
 H5A(0.481031) H5B(0.341475)
 Fixed Y: H1A(0.847661) H1B(0.776174) H4A(0.962312) H4B(0.827218)
 H5A(0.689481) H5B(0.706317)
 Fixed Z: H1A(0.649718) H1B(0.712422) H4A(0.583262) H4B(0.628587)
 H5A(0.529654) H5B(0.532146)
;
_olex2_submission_special_instructions 'No special instructions were received'