Simultaneous Magneto-dielectric Transition in a Fluorescent Hofmann-type Coordination Polymer
Yan, Fei-Fei; Liu, Dan; Cai, Rui; Zhao, Liang; Mao, Pan-Dong; Sun, Hui-Ying; Meng, Yin-Shan; Liu, Tao; Dalton Transactions  (2023) –; doi:10.1039/D3DT03186A

data_7714450
_publ_section_title
;
 Simultaneous Magneto-dielectric Transition in a Fluorescent Hofmann-type
 Coordination Polymer
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT03186A
_journal_year                    2023
_chemical_formula_moiety         '0.5(C152 H100 Ag4 Fe2 N16), 2(C2 H6 O)'
_chemical_formula_sum            'C80 H62 Ag2 Fe N8 O2'
_chemical_formula_weight         1438.96
_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   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-11-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-11-16 deposited with the CCDC.	2023-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.833(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   34.798(4)
_cell_length_b                   10.5908(11)
_cell_length_c                   21.157(3)
_cell_measurement_reflns_used    7513
_cell_measurement_temperature    298
_cell_measurement_theta_max      23.916
_cell_measurement_theta_min      2.500
_cell_volume                     6763.9(14)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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_unetI/netI     0.0584
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5941
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.476
_exptl_absorpt_coefficient_mu    0.839
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1348 before and 0.0680 after correction. The Ratio of minimum to maximum transmission is 0.7867. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_description       block
_exptl_crystal_F_000             2936
_refine_diff_density_max         2.454
_refine_diff_density_min         -1.742
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       0.0017(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         5941
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0773
_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^)+(0.1134P)^2^+52.3481P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2266
_refine_ls_wR_factor_ref         0.2493
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4134
_reflns_number_total             5941
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03186a2.cif
_cod_data_source_block           298K
_cod_original_cell_volume        6763.7(14)
_cod_database_code               7714450
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.647(8)
 0.353(8)
2. 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
3. Restrained distances
 H1-N5
 2.4 with sigma of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13), C14(H14),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C27(H27),
  C28(H28), C30(H30), C31(H31), C33(H33), C34(H34), C36(H36), C37(H37),
 C38(H38), C39(H39)
4.c Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C)
4.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_shelx_res_checksum              3556
_olex2_submission_special_instructions 'No special instructions were received'