Synthesis and characteristics of a novel, high-nitrogen, heat-resistant, insensitive material (NOG2Tz)
Fu, Zhanda; He, Cheng; Chen, Fu-xue; Journal of Materials Chemistry 22 (2012) 60–; doi:10.1039/c1jm14232a

data_7207298
_publ_section_title
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 Synthesis and characteristics of a novel, high-nitrogen, heat-resistant,
 insensitive material (NOG2Tz)
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_journal_issue                   1
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              60
_journal_paper_doi               10.1039/c1jm14232a
_journal_volume                  22
_journal_year                    2012
_chemical_formula_sum            'C16 H30 N16 O10 S4'
_chemical_formula_weight         734.80
_chemical_name_systematic
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3,6-di(3-nitro-1,2,4-oxadiazole)-di(3-nitro-1,2,4-oxadiazole)-1,2,4,5-tetrazine
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2011-08-24 # Formatted by publCIF
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_cell_angle_alpha                80.614(11)
_cell_angle_beta                 80.732(10)
_cell_angle_gamma                81.456(10)
_cell_formula_units_Z            1
_cell_length_a                   5.750(2)
_cell_length_b                   8.875(3)
_cell_length_c                   15.739(6)
_cell_measurement_reflns_used    2146
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      29.121
_cell_measurement_theta_min      2.650
_cell_volume                     775.9(5)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  AFC10/Saturn724+
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8329
_diffrn_reflns_theta_full        29.09
_diffrn_reflns_theta_max         29.09
_diffrn_reflns_theta_min         2.34
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.383
_exptl_absorpt_correction_T_max  0.9737
_exptl_absorpt_correction_T_min  0.8015
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             382
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         4037
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0539P)^2^+0.2690P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1271
_reflns_number_gt                2672
_reflns_number_total             4037
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1jm14232a.txt
_cod_data_source_block           bo1313
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7207298