Novel energetic metal-organic frameworks assembled from the energetic combination of furazan and tetrazole.
Hao, Wenjia; Jin, Bo; Zhang, Jinhao; Li, Xiaoyi; Huang, Tao; Shen, Juan; Peng, Rufang; Dalton transactions (Cambridge, England : 2003) 49 (2020) 6295–6301; doi:10.1039/d0dt00862a

data_7703876
_publ_section_title
;
 Novel energetic metal-organic frameworks assembled from the energetic
 combination of furazan and tetrazole.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6295
_journal_page_last               6301
_journal_paper_doi               10.1039/d0dt00862a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         '0.5(C6 H8 N12 O10 Pb2)'
_chemical_formula_sum            'C3 H4 N6 O5 Pb'
_chemical_formula_weight         411.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-12-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-12-30 deposited with the CCDC.	2020-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.481(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7154(7)
_cell_length_b                   4.4053(2)
_cell_length_c                   14.5814(9)
_cell_measurement_reflns_used    1622
_cell_measurement_temperature    200.01(10)
_cell_measurement_theta_max      30.4790
_cell_measurement_theta_min      4.5910
_cell_volume                     807.85(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -87.00   0.00   1.00    5.00    --  -16.11 -38.00 -60.00   87
  2  \w    -75.00  12.00   1.00    5.00    --  -16.11 -57.00-150.00   87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0476093000
_diffrn_orient_matrix_UB_12      -0.0100982000
_diffrn_orient_matrix_UB_13      -0.0198037000
_diffrn_orient_matrix_UB_21      0.0291212000
_diffrn_orient_matrix_UB_22      -0.0280087000
_diffrn_orient_matrix_UB_23      0.0445088000
_diffrn_orient_matrix_UB_31      -0.0081812000
_diffrn_orient_matrix_UB_32      -0.1582619000
_diffrn_orient_matrix_UB_33      -0.0066246000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1416
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_min         3.973
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    20.903
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    3.382
_exptl_crystal_description       needle
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.135
_refine_diff_density_min         -1.210
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_reflns         737
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0175
_refine_ls_R_factor_gt           0.0174
_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^)+(0.0269P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0419
_refine_ls_wR_factor_ref         0.0421
_reflns_Friedel_coverage         0.000
_reflns_number_gt                732
_reflns_number_total             737
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00862a2.cif
_cod_data_source_block           pb
_cod_depositor_comments
'Adding full bibliography for 7703875--7703876.cif.'
_cod_database_code               7703876
_shelxl_version_number           2013-2
_chemical_oxdiff_formula         'C11 H10 N O'
_shelx_estimated_absorpt_t_max   0.188
_shelx_estimated_absorpt_t_min   0.117
_reflns_odcompleteness_completeness 98.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_olex2_refinement_description
;
1. Shared sites
{N1, C33}
{N3, O4}
2. Restrained distances
 O1W-H1WA
 0.86 with sigma of 0.02
 O1W-H1WB
 0.86 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N1) = Uanis(C33)
Uanis(N3) = Uanis(O4)
4. Others
 Fixed Sof: N1(0.5) N3(0.5) C33(0.5) O4(0.5)
;
_shelx_res_checksum              69245
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.979
_oxdiff_exptl_absorpt_empirical_full_min 0.576