Enhanced dielectricity coupled to spin-crossover in a one-dimensional polymer iron(ii) incorporating tetrathiafulvalene.
Qiu, Ya-Ru; Cui, Long; Cai, Pei-Yu; Yu, Fei; Kurmoo, Mohamedally; Leong, Chanel F.; D'Alessandro, Deanna M; Zuo, Jing-Lin; Chemical science 11 (2020) 6229–6235; doi:10.1039/d0sc02388d

data_1558118
_publ_section_title
;
 Enhanced dielectricity coupled to spin-crossover in a one-dimensional
 polymer iron(ii) incorporating tetrathiafulvalene.
;
_journal_issue                   24
_journal_name_full               'Chemical science'
_journal_page_first              6229
_journal_page_last               6235
_journal_paper_doi               10.1039/d0sc02388d
_journal_volume                  11
_journal_year                    2020
_chemical_formula_sum            'C36 H34 Fe N4 O6 S6'
_chemical_formula_weight         866.88
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-11-11 deposited with the CCDC.	2020-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                91.22(2)
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_cell_angle_gamma                111.47(2)
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_cell_length_c                   16.842(14)
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_cell_measurement_temperature    350(2)
_cell_measurement_theta_max      23.60
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_cell_volume                     1998(3)
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_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      350(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.1317
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_diffrn_reflns_Laue_measured_fraction_full 0.966
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_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_T_max  0.7451
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_exptl_absorpt_correction_type   multi-scan
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_refine_ls_R_factor_all          0.2822
_refine_ls_R_factor_gt           0.1290
_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^)+(0.0000P)^2^+3.1000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2426
_refine_ls_wR_factor_ref         0.3013
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1890
_reflns_number_total             6358
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc02388d2.cif
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_cod_depositor_comments
;Adding full bibliography for 1558117--1558119.cif.

 Adding full bibliography for 1558117--1558119.cif.
;
_cod_database_code               1558118
_publcif_datablock.id            {1087d51c-676b-47c6-b0f0-2c763ec199b5}
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_shelx_res_checksum              5800