Effect of coordinated and lattice neutral co-ligands on the dielectric properties of cadmium and magnesium based coordination polymers
Balendra,; Ali, Mahboob; Sanyukta,; Murugavel, Sevi; CrystEngComm 27 (2025) 2136–2147; doi:10.1039/D4CE01238K

data_7250081
_publ_section_title
;
 Effect of coordinated and lattice neutral co-ligands on the dielectric
 properties of cadmium and magnesium based coordination polymers
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2136
_journal_page_last               2147
_journal_paper_doi               10.1039/D4CE01238K
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C21 H17 Cd F6 N O5, 0.5[C4H8O]'
_chemical_formula_sum            'C23 H21 Cd F6 N O5.5'
_chemical_formula_weight         625.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-02-19
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-02-20 deposited with the CCDC.	2025-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.904(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5048(14)
_cell_length_b                   12.3263(19)
_cell_length_c                   26.274(5)
_cell_measurement_reflns_used    917
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.63
_cell_measurement_theta_min      2.79
_cell_volume                     2427.4(7)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker D8 Quest'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      99.90
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0968
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            36864
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.267
_exptl_absorpt_coefficient_mu    0.983
_exptl_absorpt_correction_T_max  0.8877
_exptl_absorpt_correction_T_min  0.7801
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0968 before and 0.0559 after correction.
The Ratio of minimum to maximum transmission is 0.9252.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_meas      1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Needle Shape'
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         4522
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0229P)^2^+7.1190P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0893
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3061
_reflns_number_total             4522
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce01238k2.cif
_cod_data_source_block           Solid1
_cod_depositor_comments
'Adding full bibliography for 7250081--7250082.cif.'
_cod_original_cell_volume        2427.4(8)
_cod_original_formula_sum        'C23 H21 Cd F6 N O5.50'
_cod_database_code               7250081
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-C21
 1.5 with sigma of 0.02
 C19-C18
 1.5 with sigma of 0.02
 Cd2-O5 \\sim Cd2-O5A
 with sigma of 0.02
 O5-C18 \\sim O5A-C18A
 with sigma of 0.02
 C18-N1 \\sim C18A-N1A
 with sigma of 0.02
 C18-C19 \\sim C18A-C19A
 with sigma of 0.02
 C20-H20A \\sim C20A-H20D
 with sigma of 0.02
 C20-H20B \\sim C20A-H20E
 with sigma of 0.02
 C20-H20C \\sim C20A-H20F
 with sigma of 0.02
 C20-N1 \\sim C20A-N1A
 with sigma of 0.02
 C21-H21A \\sim C21A-H21D
 with sigma of 0.02
 C21-H21B \\sim C21A-H21E
 with sigma of 0.02
 C21-H21C \\sim C21A-H21F
 with sigma of 0.02
 C21-N1 \\sim C21A-N1A
 with sigma of 0.02
 C19-H19A \\sim C19A-H19D
 with sigma of 0.02
 C19-H19B \\sim C19A-H19E
 with sigma of 0.02
 C19-H19C \\sim C19A-H19F
 with sigma of 0.02
 Cd2-C18 \\sim Cd2-C18A
 with sigma of 0.04
 O5-N1 \\sim O5A-N1A
 with sigma of 0.04
 O5-C19 \\sim O5A-C19A
 with sigma of 0.04
 C18-C20 \\sim C18A-C20A
 with sigma of 0.04
 C18-C21 \\sim C18A-C21A
 with sigma of 0.04
 C20-C21 \\sim C20A-C21A
 with sigma of 0.04
 N1-C19 \\sim N1A-C19A
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 O5, C18, C20, C21, N1, C19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O5A, C18A, C20A, C21A, N1A, C19A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(O5A)=Sof(C18A)=Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C21A)=
 Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(N1A)=Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=
 1-FVAR(1)
 Sof(O5)=Sof(C18)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C21)=Sof(H21A)=
 Sof(H21B)=Sof(H21C)=Sof(N1)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C7(H7), C2(H2), C5(H5), C15(H15), C12(H12), C4(H4)
5.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C19(H19A,H19B,H19C), C20A(H20D,H20E,
 H20F), C21A(H21D,H21E,H21F), C19A(H19D,H19E,H19F)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 84 electrons were 
found in a volume of 336\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 1[C4H8O] per Formula Unit 
which account for 80 electrons per unit cell.
;
_shelx_res_checksum              58678
_shelx_fab_checksum              88638
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'