The crystal structure of 1,4-dinitro-2,3,5,6-tetraacetoxy-piperazine, C12H16N4O12
Yunlu, Li; Mei, Xue; Jianlong, Wang; Luyao, Zhang; Jie, Ning; Zeitschrift für Kristallographie - New Crystal Structures 234 (2019) 417–418; doi:10.1515/ncrs-2018-0423

data_8105664
_publ_section_title
;
 The crystal structure of 1,4-dinitro-2,3,5,6-tetraacetoxy-piperazine,
 C12H16N4O12
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              417
_journal_page_last               418
_journal_paper_doi               10.1515/ncrs-2018-0423
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         'C12 H16 N4 O12'
_chemical_formula_sum            'C12 H16 N4 O12'
_chemical_formula_weight         408.29
_chemical_name_systematic
;
1,4-dinitro-2,3,5,6-tetraacetoxy-piperazine
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           55
_space_group_name_Hall           '-P 2 2ab'
_space_group_name_H-M_alt        'P b a m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.0836(17)
_cell_length_b                   8.0165(7)
_cell_length_c                   14.7754(15)
_cell_measurement_reflns_used    1234
_cell_measurement_temperature    173
_cell_measurement_theta_max      24.63
_cell_measurement_theta_min      2.76
_cell_volume                     1905.1(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009) [10]'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009) [10]'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015) [9]'
_computing_structure_solution    'ShelXT (Sheldrick, 2015) [8]'
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6208
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.316
_diffrn_reflns_theta_min         2.757
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker;SADABS;2014
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       0.013(2)
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014)'
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1808
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0499
_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^)+(0.0724P)^2^+1.1203P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1606
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1064
_reflns_number_total             1808
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2018-0423_suppl.cif
_cod_data_source_block           1
_cod_database_code               8105664
_shelx_estimated_absorpt_t_min   0.968
_shelx_estimated_absorpt_t_max   0.982