Thermo- and photoinduced spin state switching in an iron(II) 2D coordination network associated with large light-induced thermal hysteresis and tuning of dimensionality <i>via</i> ligand modulation.
Ghosh, Subrata; Kamilya, Sujit; Pramanik, Titas; Mohanty, Ashutosh; Rouzières, Mathieu; Herchel, Radovan; Mehta, Sakshi; Mondal, Abhishake; Dalton transactions (Cambridge, England : 2003) 50 (2021) 7725–7735; doi:10.1039/d1dt00212k

data_7707176
_publ_section_title
;
 Thermo- and photoinduced spin state switching in an iron(II) 2D
 coordination network associated with large light-induced thermal
 hysteresis and tuning of dimensionality <i>via</i> ligand modulation.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7725
_journal_page_last               7735
_journal_paper_doi               10.1039/d1dt00212k
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C42 H24 Fe N6 O4 S4'
_chemical_formula_sum            'C42 H24 Fe N6 O4 S4'
_chemical_formula_weight         860.76
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           '-C 2a 2ac'
_space_group_name_H-M_alt        'C c c a :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-03-05
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Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2021-03-05 deposited with the CCDC.	2021-04-22 downloaded from the CCDC.
;
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_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
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_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos, Nova'
_diffrn_measurement_method       '\w scans'
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_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            39613
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_source                   'fine-focus sealed tube'
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_exptl_crystal_colour            'DARK RED'
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_exptl_crystal_description       PLATE
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_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.28
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_refine_diff_density_min         -0.395
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         6039
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0639P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1534
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3718
_reflns_number_total             6039
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00212k2.cif
_cod_data_source_block           complex3_90K
_cod_depositor_comments
'Adding full bibliography for 7707175--7707178.cif.'
_cod_original_sg_symbol_Hall     '-C 2b 2bc'
_cod_original_sg_symbol_H-M      'C c c e'
_cod_database_code               7707176
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C18(H18), C21(H21), C19(H19), C6(H6), C3(H3), C2(H2), C5(H5)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              80452
_shelx_hkl_checksum              89067
_shelx_fab_checksum              87221
_olex2_submission_special_instructions 'No special instructions were received'