An electron transfer driven magnetic switch: ferromagnetic exchange and spin delocalization in iron verdazyl complexes.
Brook, David J. R.; Fleming, Connor; Chung, Dorothy; Richardson, Cardius; Ponce, Servando; Das, Raja; Srikanth, Hariharan; Heindl, Ranko; Noll, Bruce C.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 6351–6360; doi:10.1039/c8dt00805a

data_7045974
_publ_section_title
;
 An electron transfer driven magnetic switch: ferromagnetic exchange and
 spin delocalization in iron verdazyl complexes.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6351
_journal_page_last               6360
_journal_paper_doi               10.1039/c8dt00805a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C30 H30 Fe N12 O2, 2(F6 P), C2 H3 N'
_chemical_formula_sum            'C32 H33 F12 Fe N13 O2 P2'
_chemical_formula_weight         977.50
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2018-02-06
_audit_creation_method
;
Olex2 1.2
(compiled Aug 10 2017 17:28:52 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-02-15 deposited with the CCDC.
2018-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                73.026(2)
_cell_angle_beta                 81.584(2)
_cell_angle_gamma                87.250(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4972(14)
_cell_length_b                   14.741(2)
_cell_length_c                   16.340(3)
_cell_measurement_reflns_used    4938
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.183
_cell_measurement_theta_min      2.217
_cell_volume                     1936.4(5)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17668
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.217
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    0.582
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0470 before and 0.0392 after correction.
The Ratio of minimum to maximum transmission is 0.9088.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_description       prism
_exptl_crystal_F_000             992
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Recystallized from acetonitrile/ether'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.161
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         7042
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0515
_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^)+(0.0701P)^2^+2.3245P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1412
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5378
_reflns_number_total             7042
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00805a2.cif
_cod_data_source_block           xsc1102
_cod_depositor_comments
'Adding full bibliography for 7045974--7045976.cif.'
_cod_original_cell_volume        1936.3(5)
_cod_database_code               7045974
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.944
_shelx_estimated_absorpt_t_min   0.918
_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
2.a Ternary CH refined with riding coordinates:
 C13(H13), C13A(H13A)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C5A(H5A), C6A(H6A), C9(H9), C4(H4), C6(H6), C7(H7), C7A(H7A),
 C4A(H4A), C10(H10), C5(H5), C8(H8), C8A(H8A), C11A(H11A), C10A(H10A), C9A(H9A)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C15A(H15A,H15B,H15C), C14(H14A,H14B,H14C), C14A(H14D,
 H14E,H14F), C15(H15D,H15E,H15F)
;
_olex2_submission_special_instructions 'No special instructions were received'