Coordination Polymerization of Metal Azides and Powerful Nitrogen-Rich Ligand toward Primary Explosives with Excellent Energetic Performances
Xu, Jian-Gang; Sun, Cai; Zhang, Ming-Jian; Liu, Bin-Wen; Li, Xiao-Zhen; Lu, Jian; Wang, Shuai-Hua; Zheng, Fa-Kun; Guo, Guo-Cong; Chemistry of Materials 29 (2017) 9725–; doi:10.1021/acs.chemmater.7b03453

data_4002871
_publ_section_title
;
 Coordination Polymerization of Metal Azides and Powerful Nitrogen-Rich
 Ligand toward Primary Explosives with Excellent Energetic Performances
;
_journal_issue                   22
_journal_name_full               'Chemistry of Materials'
_journal_page_first              9725
_journal_paper_doi               10.1021/acs.chemmater.7b03453
_journal_volume                  29
_journal_year                    2017
_chemical_formula_moiety         'C4 H4 Cd N14'
_chemical_formula_sum            'C4 H4 Cd N14'
_chemical_formula_weight         360.62
_chemical_melting_point          ?
_chemical_name_common            '[Cd(N3)2(atrz)]n'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-2013
_cell_angle_alpha                70.500(18)
_cell_angle_beta                 73.152(18)
_cell_angle_gamma                79.38(2)
_cell_formula_units_Z            1
_cell_length_a                   5.3664(12)
_cell_length_b                   6.2313(14)
_cell_length_c                   8.7401(18)
_cell_measurement_reflns_used    1067
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.5
_cell_volume                     262.43(11)
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Rigaku Pilatus'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2799
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.475
_diffrn_reflns_theta_min         3.485
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.097
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             174
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.773
_refine_diff_density_min         -1.281
_refine_diff_density_rms         0.097
_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     88
_refine_ls_number_reflns         1167
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0213
_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^)+(0.0324P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0509
_refine_ls_wR_factor_ref         0.0510
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1162
_reflns_number_total             1167
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm7b03453_si_003.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 4002871--4002872.cif.
;
_cod_database_code               4002871
_shelxl_version_number           2013-2
_shelx_res_checksum              86205
_shelx_hkl_checksum              30894