Geometry-dependent valence tautomerism, magnetism, and electrical conductivity in 1D iron-tetraoxolene chains.
Kamin, Ashlyn A.; Moseley, Ian P.; Oh, Jeewhan; Brannan, E. J.; Gannon, Paige M.; Kaminsky, Werner; Zadrozny, Joseph M.; Xiao, Dianne J.; Chemical science 14 (2023) 4083–4090; doi:10.1039/d2sc06392a

data_1568708
_publ_section_title
;
 Geometry-dependent valence tautomerism, magnetism, and electrical
 conductivity in 1D iron-tetraoxolene chains.
;
_journal_issue                   15
_journal_name_full               'Chemical science'
_journal_page_first              4083
_journal_page_last               4090
_journal_paper_doi               10.1039/d2sc06392a
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C26 H28 Fe N2 O6'
_chemical_formula_sum            'C26 H28 Fe N2 O6'
_chemical_formula_weight         520.35
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2022-07-12T12:37:02-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2022-10-28 deposited with the CCDC.	2023-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.645(4)
_cell_angle_beta                 93.670(3)
_cell_angle_gamma                90.906(4)
_cell_formula_units_Z            2
_cell_length_a                   7.9614(8)
_cell_length_b                   12.0601(12)
_cell_length_c                   13.2291(13)
_cell_measurement_reflns_used    4005
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      27.03
_cell_measurement_theta_min      3.12
_cell_measurement_wavelength     0.7288
_cell_volume                     1267.3(2)
_computing_cell_refinement       'SAINT V8.40A integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      250(2)
_diffrn_detector                 CCD
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'ALS-U Beamline 12.2.1'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5177
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.93
_diffrn_reflns_theta_max         27.154
_diffrn_reflns_theta_min         1.582
_diffrn_source                   'ALS-U Lawrence Berkeley National Laboratory'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.677
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       piece
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     326
_refine_ls_number_reflns         5177
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.1156P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0914
_reflns_Friedel_coverage         0
_reflns_number_gt                4479
_reflns_number_total             5177
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc06392a2.cif
_cod_data_source_block           AAK-4161-3_250K
_cod_depositor_comments
'Adding full bibliography for 1568706--1568710.cif.'
_cod_database_code               1568708
_shelx_estimated_absorpt_t_min   0.905
_shelx_estimated_absorpt_t_max   0.96
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              2298
_shelx_hkl_checksum              7140