Taming of tetranitroethane: a promising precursor for high performance energetic ingredients
Yin, Ping; Yu, Qiong; Dharavath, Srinivas; Shreeve, Jean'ne M.; Journal of Materials Chemistry A 6 (2018) 15815–; doi:10.1039/C8TA05394D

data_7237157
_publ_section_title
;
 Taming of tetranitroethane: a promising precursor for high performance
 energetic ingredients
;
_journal_issue                   32
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              15815
_journal_paper_doi               10.1039/C8TA05394D
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         '0.5(Ag4 H24 N8), 0.5(C4 N8 O16)'
_chemical_formula_sum            'C2 H12 Ag2 N8 O8'
_chemical_formula_weight         491.94
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2016-10-31
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2016.10.10 svn.r3347 for OlexSys, GUI svn.r5252)
;
_audit_update_record
;
2018-06-05 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6936(9)
_cell_length_b                   11.6936(9)
_cell_length_c                   8.8330(8)
_cell_measurement_reflns_used    8881
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.18
_cell_measurement_theta_min      2.46
_cell_volume                     1207.83(17)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'COSMO (BRUKER, V1.61, 2009)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.36
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_unetI/netI     0.0085
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9946
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.180
_diffrn_reflns_theta_min         2.463
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.301
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0666 before and 0.0395 after correction. The Ratio of minimum to maximum transmission is 0.8205. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.705
_exptl_crystal_description       needle
_exptl_crystal_F_000             952
_exptl_crystal_recrystallization_method 'used as received'
_exptl_crystal_size_max          0.279
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.088
_refine_diff_density_max         1.422
_refine_diff_density_min         -2.225
_refine_diff_density_rms         0.399
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         586
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.196
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0663
_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^)+(0.1417P)^2^+59.2594P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2378
_refine_ls_wR_factor_ref         0.2378
_reflns_Friedel_coverage         0.000
_reflns_number_gt                584
_reflns_number_total             586
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ta05394d2.cif
_cod_data_source_block           js1016ab
_cod_original_cell_volume        1207.8(2)
_cod_database_code               7237157
_shelxl_version_number           2014/6
_shelx_estimated_absorpt_t_max   0.760
_shelx_estimated_absorpt_t_min   0.459
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N4) = Uanis(N3)
Uanis(N2) = Uanis(N3)
Uanis(N1) = Uanis(N4)
3. Others
 Fixed Sof: Ag2(0.25) N3(0.5) H3A(0.5) H3B(0.5) H3C(0.5) N4(0.5) H4A(0.5)
 H4B(0.5) H4C(0.5) O1(0.5) O2(0.5) O3(0.5) O4(0.5) N1(0.5) N2(0.5)
4.a Riding coordinates:
 N4(H4A,H4B,H4C)
4.b Idealised Me refined as rotating group:
 N3(H3A,H3B,H3C)
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a nylon loop with paratone oil'
_olex2_submission_original_sample_id YP-052
_olex2_submission_special_instructions 'No special instructions were received'