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_7250082
_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         'C32 H34 Mg3 O18 S2, 1[C4H9NO]'
_chemical_formula_sum            'C36 H43 Mg3 N O19 S2'
_chemical_formula_weight         930.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-02-18
_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                 114.671(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.095(16)
_cell_length_b                   6.440(4)
_cell_length_c                   28.376(18)
_cell_measurement_reflns_used    3358
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.948
_cell_measurement_theta_min      2.831
_cell_volume                     4167(5)
_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      100
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0991
_diffrn_reflns_av_unetI/netI     0.0706
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            7133
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        24.195
_diffrn_reflns_theta_max         24.195
_diffrn_reflns_theta_min         1.936
_exptl_absorpt_coefficient_mu    0.253
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_meas      1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.976
_exptl_transmission_factor_min   0.943
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0498
_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^)+(0.0633P)^2^+7.2613P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1356
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2564
_reflns_number_total             3231
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce01238k2.cif
_cod_data_source_block           Solid2
_cod_depositor_comments
'Adding full bibliography for 7250081--7250082.cif.'
_cod_original_cell_volume        4168(5)
_cod_database_code               7250082
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.975
_shelx_estimated_absorpt_t_min   0.928
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Rotating group:
 O3(H3A,H3B)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C12(H12), C7(H7), C6(H6), C9(H9), C3(H3), C10(H10), C4(H4)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C)
2.e Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 196 electrons were 
found in a volume of 752\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
1[C4H9NO] per formula unit 
which account for 192 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              96882
_shelx_fab_checksum              63950
_olex2_submission_original_sample_id 'Solid 2'
_olex2_submission_special_instructions 'No special instructions were received'