Spin crossover in hydrogen-bonded frameworks of Fe<sup>II</sup> complexes with organodisulfonate anions.
Shen, Fu-Xing; Pi, Qian; Shi, Le; Shao, Dong; Li, Hong-Qing; Sun, Yu-Chen; Wang, Xin-Yi; Dalton transactions (Cambridge, England : 2003) 48 (2019) 8815–8825; doi:10.1039/c9dt01326a

data_7049983
_publ_section_title
;
 Spin crossover in hydrogen-bonded frameworks of Fe<sup>II</sup> complexes
 with organodisulfonate anions.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8815
_journal_page_last               8825
_journal_paper_doi               10.1039/c9dt01326a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C30 H42 Fe N8 O8 S2'
_chemical_formula_weight         762.68
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-04-24 deposited with the CCDC.    2019-05-07 downloaded from the CCDC.
;
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_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.53
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_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
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_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-DUO CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.989
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_diffrn_reflns_limit_l_min       -22
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            orange
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_exptl_crystal_description       block
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_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0588
_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^)+(0.0960P)^2^+1.1317P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1646
_refine_ls_wR_factor_ref         0.1818
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5645
_reflns_number_total             7812
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01326a2.cif
_cod_data_source_block           3-298K
_cod_depositor_comments
'Adding full bibliography for 7049980--7049987.cif.'
_cod_original_cell_volume        1725.5(4)
_cod_database_code               7049983
_shelx_shelxl_version_number     2014/7
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_shelx_res_checksum              5863