Using eugenol scaffold to explore the explosive sensing properties of Cd(II)-based coordination polymers: experimental studies and real sample analysis.
Malik, Suvamoy; Mondal, Udayan; Jana, Narayan Ch; Banerjee, Priyabrata; Saha, Amrita; Dalton transactions (Cambridge, England : 2003) 53 (2024) 12995–13011; doi:10.1039/d4dt01239a

data_7716559
_publ_section_title
;
 Using eugenol scaffold to explore the explosive sensing properties of
 Cd(II)-based coordination polymers: experimental studies and real sample
 analysis.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12995
_journal_page_last               13011
_journal_paper_doi               10.1039/d4dt01239a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C21 H23 Cd N3 O2 S'
_chemical_formula_sum            'C21 H23 Cd N3 O2 S'
_chemical_formula_weight         493.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-04-05
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-04-09 deposited with the CCDC.	2024-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.8443(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9384(3)
_cell_length_b                   13.4833(2)
_cell_length_c                   10.62046(18)
_cell_measurement_reflns_used    9442
_cell_measurement_temperature    199.99(10)
_cell_measurement_theta_max      77.4730
_cell_measurement_theta_min      4.4150
_cell_volume                     2119.14(6)
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      199.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.971
_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    -46.00  24.00   0.50    0.13    --  -38.50  71.00  54.00  140
  2  \w   -102.00 -22.00   0.50    0.13    --  -38.50 -71.00 -75.00  160
  3  \w     32.00  64.00   0.50    0.13    --   49.06 -71.00 -75.00   64
  4  \w     63.00  91.00   0.50    0.13    --   49.06  71.00  54.00   56
  5  \w     46.00  85.00   0.50    1.05    --  106.83 -71.00 -75.00   78
  6  \w     88.00 162.00   0.50    1.05    --  106.83  71.00  54.00  148
  7  \w    -27.00  20.00   0.50    0.13    --  -38.50  57.00-150.00   94
  8  \w     38.00  78.00   0.50    0.13    --   49.06-125.00 -60.00   80
  9  \w     47.00  73.00   0.50    1.05    --  106.83-125.00 -90.00   52
 10  \w    102.00 170.00   0.50    1.05    --  106.83  45.00   0.00  136
 11  \w     49.00  75.00   0.50    1.05    --  106.83 -61.00   0.00   52
 12  \w     94.00 119.00   0.50    1.05    --  106.83 -61.00   0.00   50
 13  \w     46.00  72.00   0.50    1.05    --  106.83-125.00 -30.00   52
 14  \w    105.00 132.00   0.50    1.05    --  106.83  77.00-150.00   54
 15  \w     94.00 161.00   0.50    1.05    --  106.83  61.00 -30.00  134
 16  \w     39.00 106.00   0.50    1.05    --  106.83 -94.00-150.00  134
 17  \w    104.00 170.00   0.50    1.05    --  106.83 125.00   0.00  132
 18  \w     87.00 112.00   0.50    1.05    --  106.83-125.00 -90.00   50
 19  \w    120.00 168.00   0.50    1.05    --  106.83  77.00 150.00   96
 20  \w     43.00 104.00   0.50    1.05    --  106.83 -94.00 -60.00  122
 21  \w    113.00 158.00   0.50    1.05    --  106.83  45.00 120.00   90
 22  \w    127.00 166.00   0.50    1.05    --  106.83 125.00 -90.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0816360000
_diffrn_orient_matrix_UB_12      -0.0327493000
_diffrn_orient_matrix_UB_13      -0.0640367000
_diffrn_orient_matrix_UB_21      -0.0154926000
_diffrn_orient_matrix_UB_22      -0.1082443000
_diffrn_orient_matrix_UB_23      0.0381747000
_diffrn_orient_matrix_UB_31      -0.0626744000
_diffrn_orient_matrix_UB_32      -0.0161456000
_diffrn_orient_matrix_UB_33      -0.1260980000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14048
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.802
_diffrn_reflns_theta_min         4.436
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.343
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light white'
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.659
_refine_diff_density_min         -1.011
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4392
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0337
_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^)+(0.0460P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0888
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3887
_reflns_number_total             4392
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01239a2.cif
_cod_data_source_block           sm-11a_200k_auto
_cod_depositor_comments
'Adding full bibliography for 7716559--7716560.cif.'
_cod_original_cell_volume        2119.14(7)
_cod_database_code               7716559
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C H N O Cd S'
_shelx_estimated_absorpt_t_max   0.455
_shelx_estimated_absorpt_t_min   0.257
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C6(H6A,H6B)
2.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C4(H4), C9(H9), C16(H16), C20(H20), C17(H17), C7(H7), C18(H18),
 C19(H19)
2.d X=CH2 refined with riding coordinates:
 C8(H8A,H8B)
2.e Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C)
;
_shelx_res_checksum              20947
_shelx_hkl_checksum              437
_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 1.602
_oxdiff_exptl_absorpt_empirical_full_min 0.561