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_7247887
_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 N12 O14 Zn'
_chemical_formula_sum            'C18 H14 N12 O14 Zn'
_chemical_formula_weight         687.80
_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_hydrogens   mixed
_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                 92.928(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.5932(2)
_cell_length_b                   5.32850(10)
_cell_length_c                   22.3376(5)
_cell_measurement_reflns_used    10912
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3870
_cell_measurement_theta_min      3.4130
_cell_volume                     1259.22(4)
_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  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.957
_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    -64.00  -8.00   0.50    7.00    --   -9.95 135.00-148.00  112
  2  \w    -60.00 -35.00   0.50    7.00    --   -9.95 135.00  31.00   50
  3  \w     12.00  37.00   0.50    7.00    --   10.22-135.00 -34.00   50
  4  \w     12.00  37.00   0.50    7.00    --   10.22-135.00 145.00   50
  5  \w     18.00  58.00   0.50    7.00    --   -9.95  19.00  30.00   80
  6  \w    -16.00  55.00   0.50    7.00    --   -9.95  19.00 -60.00  142
  7  \w    -35.00  50.00   0.50    7.00    --   -9.95  77.00 -30.00  170
  8  \w     13.00  47.00   0.50    7.00    --   -9.95  38.00  60.00   68
  9  \w    -18.00  43.00   0.50    7.00    --   10.22 -99.00-120.00  122
 10  \w    -43.00 -14.00   0.50    7.00    --   10.22 -77.00 -30.00   58
 11  \w      3.00  57.00   0.50    7.00    --   10.22-125.00-150.00  108
 12  \w      1.00  43.00   0.50    7.00    --   10.22 -99.00  60.00   84
 13  \w     -3.00  70.00   0.50    7.00    --   10.22  38.00-180.00  146
 14  \w      0.00  25.00   0.50    7.00    --   10.22  38.00  90.00   50
 15  \w     49.00  74.00   0.50    7.00    --   10.22  38.00  90.00   50
 16  \w    -39.00  -6.00   0.50    7.00    --   10.22 127.00 140.17   66
 17  \w    -25.00   7.00   0.50    7.00    --   10.22 113.00  15.13   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       12
_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            16449
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.424
_diffrn_reflns_theta_min         3.267
_exptl_absorpt_coefficient_mu    1.075
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70954
_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    1.814
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.015
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.008
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         2748
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0342
_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^)+(0.0492P)^2^+0.6928P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0940
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2337
_reflns_number_total             2748
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce01043k2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7247886--7247887.cif.'
_cod_database_code               7247887
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.991
_shelx_estimated_absorpt_t_min   0.984
_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:
 C7(H7), C5(H5), C3(H3), C9(H9), C8(H8)
;
_shelx_res_checksum              38303
_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
;