Electronic and geometric structure effects on one-electron oxidation of first-row transition metals in the same ligand framework.
Boniolo, Manuel; Chernev, Petko; Cheah, Mun Hon; Heizmann, Philipp A.; Huang, Ping; Shylin, Sergii I.; Salhi, Nessima; Hossain, Md Kamal; Gupta, Arvind K.; Messinger, Johannes; Thapper, Anders; Lundberg, Marcus; Dalton transactions (Cambridge, England : 2003) 50 (2021) 660–674; doi:10.1039/d0dt03695a

data_7706026
_publ_section_title
;
 Electronic and geometric structure effects on one-electron oxidation of
 first-row transition metals in the same ligand framework.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              660
_journal_page_last               674
_journal_paper_doi               10.1039/d0dt03695a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C30 H28 Fe N6 O3, 2(Cl O4), C3 H7 N O'
_chemical_formula_sum            'C33 H35 Cl2 Fe N7 O12'
_chemical_formula_weight         848.43
_chemical_name_common            '[Fe(Py5OH)DMF]PF6'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-05-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-01 deposited with the CCDC.	2020-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 132.825(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   37.274(10)
_cell_length_b                   10.132(3)
_cell_length_c                   25.879(7)
_cell_measurement_reflns_used    6261
_cell_measurement_temperature    150
_cell_measurement_theta_max      24.52
_cell_measurement_theta_min      2.19
_cell_volume                     7168(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            53280
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.144
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'metallic yellowish green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_description       plate
_exptl_crystal_F_000             3504
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.439
_refine_diff_density_min         -1.533
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         6308
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0743
_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^)+(0.1244P)^2^+78.2825P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2110
_refine_ls_wR_factor_ref         0.2392
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4630
_reflns_number_total             6308
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03695a2.cif
_cod_data_source_block           1_a_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7706025--7706027.cif.'
_cod_original_cell_volume        7168(3)
_cod_database_code               7706026
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.950
_shelx_estimated_absorpt_t_min   0.840
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O5) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C22(H22), C8(H8), C17(H17), C19(H19), C10(H10), C1(H1A), C27(H27),
 C21(H21), C14(H14), C15(H15), C4S(H4S), C9(H9), C24(H24), C25(H25), C26(H26),
 C20(H20), C2(H2A), C16(H16), C3S(H3S), C3(H3)
3.b Idealised Me refined as rotating group:
 C2S(H2SA,H2SB,H2SC), C6S(H6SA,H6SB,H6SC), C1S(H1SA,H1SB,H1SC), C5S(H5SA,H5SB,
 H5SC)
3.c Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2)
;
_shelx_res_checksum              59622
_olex2_submission_special_instructions 'No special instructions were received'