Bis(dinitropyrazolyl)methanes spruced up with hydroxyl group: High performance energetic salts with reduced sensitivity
Bhatia, Prachi; Pandey, Krishna; Das, Priyanka; Kumar, Dheeraj; Chemical Communications  (2023) –; doi:10.1039/D3CC04445A

data_7132246
_publ_section_title
;
 Bis(dinitropyrazolyl)methanes spruced up with hydroxyl group: High
 performance energetic salts with reduced sensitivity
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC04445A
_journal_year                    2023
_chemical_formula_moiety         'C7 H4 N8 O10, H2 O'
_chemical_formula_sum            'C7 H6 N8 O11'
_chemical_formula_weight         378.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2023-09-07 deposited with the CCDC.	2023-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.195(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.9010(6)
_cell_length_b                   7.1701(4)
_cell_length_c                   10.0087(6)
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    305(2)
_cell_measurement_theta_max      26.23
_cell_measurement_theta_min      2.18
_cell_volume                     671.03(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      305(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            20668
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.503
_diffrn_reflns_theta_min         2.155
_exptl_absorpt_coefficient_mu    0.178
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_description       Block
_exptl_crystal_F_000             384.0
_exptl_crystal_size_max          0.245
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.095
_refine_diff_density_max         0.164
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details
;
 Flack x determined using 1161 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.2(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.794
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         2778
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.794
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0575P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0963
_reflns_Friedel_coverage         0.843
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                2642
_reflns_number_total             2788
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc04445a2.cif
_cod_data_source_block           dhhfhdhh_0m_a
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7132246
_shelx_shelxl_version_number     2019/1
_shelx_res_checksum              85314
_shelx_hkl_checksum              54450