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_7049987
_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
_space_group_IT_number           2
_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.
;
_cell_angle_alpha                81.957(4)
_cell_angle_beta                 82.960(4)
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_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.52
_cell_volume                     1670.4(5)
_computing_cell_refinement       'Bruker SAINT'
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_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.972
_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_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0704
_diffrn_reflns_Laue_measured_fraction_full 0.979
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_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12377
_diffrn_reflns_point_group_measured_fraction_full 0.979
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.612
_diffrn_reflns_theta_min         2.178
_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_description       block
_exptl_crystal_F_000             800
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_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7562
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_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0902P)^2^+1.4741P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1528
_refine_ls_wR_factor_ref         0.1633
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6067
_reflns_number_total             7562
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01326a2.cif
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_cod_depositor_comments
'Adding full bibliography for 7049980--7049987.cif.'
_cod_database_code               7049987
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.862
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_shelx_res_checksum              99886