Slow magnetic relaxation in structurally similar mononuclear 8-coordinate Fe(II) and Fe(III) compounds.
Su, Qian-Qian; Yuan, Qiong; Wu, Xiao-Fan; Chen, Si-Huai; Xiang, Jing; Jin, Xin-Xin; Wang, Li-Xin; Wang, Bing-Wu; Gao, Song; Lau, Tai-Chu; Chemical communications (Cambridge, England) 57 (2021) 781–784; doi:10.1039/d0cc07004a

data_7127585
_publ_section_title
;
 Slow magnetic relaxation in structurally similar mononuclear 8-coordinate
 Fe(II) and Fe(III) compounds.
;
_journal_issue                   6
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              781
_journal_page_last               784
_journal_paper_doi               10.1039/d0cc07004a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C49 H36 Fe N20 O P'
_chemical_formula_weight         1007.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-10-19 deposited with the CCDC.	2020-12-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_measurement_reflns_used    3830
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      26.7840
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.00(10)
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_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0999
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_l_min       -36
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_diffrn_reflns_theta_max         25.014
_diffrn_reflns_theta_min         2.078
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.408
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
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_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         8490
_refine_ls_number_restraints     1572
_refine_ls_restrained_S_all      0.627
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.097
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1502P)^2^+36.0879P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1468
_refine_ls_wR_factor_ref         0.1973
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5815
_reflns_number_total             8490
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc07004a2.cif
_cod_data_source_block           fe_sq
_cod_depositor_comments
'Adding full bibliography for 7127584--7127585.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7127585
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.968
_shelx_estimated_absorpt_t_max   0.972
_shelx_res_checksum              90742
_shelx_hkl_checksum              85996
_shelx_fab_checksum              44113