Lattice solvent- and substituent-dependent spin-crossover in isomeric iron(II) complexes.
Kuppusamy, Senthil Kumar; Mizuno, Asato; Kämmerer, Lea; Salamon, Soma; Heinrich, Benoît; Bailly, Corinne; Šalitroš, Ivan; Wende, Heiko; Ruben, Mario; Dalton transactions (Cambridge, England : 2003) 53 (2024) 10851–10865; doi:10.1039/d4dt00429a

data_7716137
_publ_section_title
;
 Lattice solvent- and substituent-dependent spin-crossover in isomeric
 iron(II) complexes.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10851
_journal_page_last               10865
_journal_paper_doi               10.1039/d4dt00429a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C28 H28 Fe N10 O4, 2(Cl O4), C2 H3 N'
_chemical_formula_sum            'C30 H31 Cl2 Fe N11 O12'
_chemical_formula_weight         864.41
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-09-12 deposited with the CCDC.	2024-05-15 downloaded from the CCDC.
;
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_cell_measurement_temperature    120(2)
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_diffrn_ambient_temperature      120(2)
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_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker PHOTON-III CPAD'
_diffrn_measurement_method       '\f and \w shuterless scans'
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_diffrn_source                   'Mo-ImuS 3.0 microfocus tube'
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_exptl_crystal_colour            yellow
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_refine_ls_R_factor_all          0.1316
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_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^)+25.0798P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1966
_refine_ls_wR_factor_ref         0.2106
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6415
_reflns_number_total             8913
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00429a2.cif
_cod_data_source_block           mrskk190910
_cod_depositor_comments
'Adding full bibliography for 7716135--7716142.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
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_shelx_res_checksum              32410