Constructing energetic coordination polymers through mixed-ligand strategy: way to achieve reduced sensitivity with significant energetic performance
Singla, Priyanka; Soni, Pramod Kumar; Singh, Arjun; Sahoo, Subash Chandra; CrystEngComm 26 (2024) 494–503; doi:10.1039/D3CE01043K

data_7247886
_publ_section_title
;
 Constructing energetic coordination polymers through mixed-ligand
 strategy: way to achieve reduced sensitivity with significant energetic
 performance
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              494
_journal_page_last               503
_journal_paper_doi               10.1039/D3CE01043K
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C18 H14 Cd N12 O14'
_chemical_formula_sum            'C18 H14 Cd N12 O14'
_chemical_formula_weight         734.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-05-31
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-05-31 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.358(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.7851(4)
_cell_length_b                   5.4371(2)
_cell_length_c                   22.4992(10)
_cell_measurement_reflns_used    8308
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.2470
_cell_measurement_theta_min      3.3470
_cell_volume                     1318.98(9)
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.9346
_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    -13.00  35.00   0.50   20.00    --   -9.95  85.00 179.00   96
  2  \w    -12.00  13.00   0.50   20.00    --   -9.95 -85.00  60.00   50
  3  \w    -35.00  20.00   0.50   20.00    --   10.22 -85.00  60.00  110
  4  \w     -9.00  32.00   0.50   20.00    --   10.22  85.00 179.00   82
  5  \w    -66.00 -40.00   0.50   20.00    --   -9.95 -57.00   0.00   52
  6  \w    -55.00 -30.00   0.50   20.00    --   -9.95 125.00 -90.00   50
  7  \w    -79.00   2.00   0.50   20.00    --   -9.95 -19.00  30.00  162
  8  \w    -57.00 -11.00   0.50   20.00    --   -9.95 125.00 -60.00   92
  9  \w    -58.00 -28.00   0.50   20.00    --   -9.95 125.00-180.00   60
 10  \w    -66.00   0.00   0.50   20.00    --   -9.95 -57.00-150.00  132
 11  \w    -72.00 -47.00   0.50   20.00    --   -9.95 -77.00  30.00   50
 12  \w    -38.00  16.00   0.50   20.00    --   -9.95 -77.00  30.00  108
 13  \w     -3.00  68.00   0.50   20.00    --   10.22  38.00-150.00  142
 14  \w    -54.00 -16.50   0.50   20.00    --   10.22 -38.00 -30.00   75
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0932
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 0.9779
_diffrn_reflns_Laue_measured_fraction_max 0.9346
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            12582
_diffrn_reflns_point_group_measured_fraction_full 0.9779
_diffrn_reflns_point_group_measured_fraction_max 0.9346
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.82
_diffrn_reflns_theta_min         3.27
_diffrn_source                   'microfocused sealed tube x-ray'
_diffrn_source_type              'supernova Mo'
_exptl_absorpt_coefficient_mu    0.923
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86273
_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_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_description       block
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.018
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.5882
_refine_diff_density_min         -0.5787
_refine_diff_density_rms         0.1432
_refine_ls_d_res_high            0.7743
_refine_ls_d_res_low             6.2252
_refine_ls_goodness_of_fit_ref   0.9008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    13
_refine_ls_number_parameters     206
_refine_ls_number_reflns         2771
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.9008
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0332P)^2^+2.6675P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0868
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -13
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              -11
_reflns_number_gt                2206
_reflns_number_total             2771
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3ce01043k2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7247886--7247887.cif.'
_cod_original_cell_volume        1318.97(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7247886
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O7(H7a,H7b)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C9(H9), C2(H2), C4(H4), C8(H8)
;
_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
;