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_7716560
_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_absolute_configuration unk
_chemical_formula_moiety         'C22 H22.5 Cd N5 O2'
_chemical_formula_sum            'C22 H22.5 Cd N5 O2'
_chemical_formula_weight         501.35
_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   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                 115.732(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.4942(9)
_cell_length_b                   10.3261(7)
_cell_length_c                   15.7836(10)
_cell_measurement_reflns_used    464
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.159
_cell_measurement_theta_min      1.972
_cell_volume                     2128.0(2)
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            58632
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.159
_diffrn_reflns_theta_min         2.438
_exptl_absorpt_coefficient_mu    1.054
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_description       block
_exptl_crystal_F_000             1014
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4713
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0293
_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^)+(0.0104P)^2^+2.5901P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0585
_refine_ls_wR_factor_ref         0.0635
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4034
_reflns_number_total             4713
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01239a2.cif
_cod_data_source_block           sm11u_b
_cod_depositor_comments
'Adding full bibliography for 7716559--7716560.cif.'
_cod_original_formula_sum        'C22 H22.50 Cd N5 O2'
_cod_database_code               7716560
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H6AA,H6AB,H6B} of C6, All C(H,H) groups, All C(H,H,H,H)
  groups, All N(H) groups
 At 1.5 times of:
  {H3A,H3B,H3C} of C3
2. Others
 Fixed Sof: H6AA(0.5) H6AB(0.5) H6B(0.5) H9AA(0.5) H9AB(0.5) H9BC(0.5)
 H9BD(0.5) C7(0.5) H7(0.5) C8(0.5) H8(0.5)
3.a Ternary CH refined with riding coordinates:
 N2(H2)
3.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C13(H13A,H13B), C6(H6AA,H6AB)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C12(H12), C10(H10), C21(H21), C20(H20), C17(H17), C18(H18), C19(H19),
 C6(H6B), C7(H7), C8(H8)
3.d X=CH2 refined with riding coordinates:
 C9(H9AA,H9AB), C9(H9BC,H9BD)
3.e Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C)
;
_shelx_res_checksum              19993
_shelx_hkl_checksum              9086
_olex2_submission_special_instructions 'No special instructions were received'