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_7045976
_publ_section_title
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 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_absolute_configuration unk
_chemical_formula_moiety         'C30 H30 Fe N12 O2, 2(F6 P)'
_chemical_formula_sum            'C30 H30 F12 Fe N12 O2 P2'
_chemical_formula_weight         936.45
_space_group_crystal_system      tetragonal
_space_group_IT_number           114
_space_group_name_Hall           'P -4 2n'
_space_group_name_H-M_alt        'P -4 21 c'
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.8913(15)
_cell_length_b                   15.8913(15)
_cell_length_c                   14.8198(16)
_cell_measurement_reflns_used    4496
_cell_measurement_temperature    150
_cell_measurement_theta_max      21.16
_cell_measurement_theta_min      2.79
_cell_volume                     3742.5(6)
_computing_cell_refinement       'Bruker SAINT v8.34A'
_computing_data_collection       'Bruker APEX2 v2014.11.0'
_computing_data_reduction        'Bruker SAINT v8.34A'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.9960
_diffrn_measured_fraction_theta_max 0.9960
_diffrn_measurement_device_type  'Bruker PHOTON100 CMOS'
_diffrn_measurement_method       'omega-phi scans'
_diffrn_radiation_monochromator  'Si-<111> channel cut crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.1032
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            27667
_diffrn_reflns_theta_full        22.9012
_diffrn_reflns_theta_max         22.90
_diffrn_reflns_theta_min         2.05
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'ALS beamline 11.3.1'
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2014.5 (Sheldrick)'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.6618
_exptl_crystal_description       needle
_exptl_crystal_F_000             1900.0303
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 'Recystallized from acetone/ether'
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.002
_exptl_crystal_size_min          0.002
_refine_diff_density_max         0.4147
_refine_diff_density_min         -0.3647
_refine_diff_density_rms         0.0831
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.06(6)
_refine_ls_d_res_high            0.9956
_refine_ls_d_res_low             10.8382
_refine_ls_goodness_of_fit_ref   1.1493
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    44
_refine_ls_number_parameters     277
_refine_ls_number_reflns         1985
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.1473
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1403
_refine_ls_wR_factor_ref         0.1589
_reflns_Friedel_coverage         0.993
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              11
_reflns_limit_k_min              -11
_reflns_limit_l_max              14
_reflns_limit_l_min              -14
_reflns_number_gt                1530
_reflns_number_total             1985
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c8dt00805a2.cif
_cod_data_source_block           sjsu001_0m_tet
_cod_depositor_comments
'Adding full bibliography for 7045974--7045976.cif.'
_cod_database_code               7045976
_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. Shared sites
{C1B, N4A}
{n4b, C1A}
{C2B, n2a}
{N2B, C2A}
3. Restrained distances
 C13A-C14A
 1.5 with sigma of 0.02
 C13A-C15A
 1.5 with sigma of 0.02
 C13B-C14B
 1.5 with sigma of 0.02
 C13B-C15B
 1.5 with sigma of 0.02
 C14B-C15B
 2.44 with sigma of 0.04
 C14A-C15A
 2.44 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
Uanis(C2A) = Uanis(N2B)
Uanis(C2B) = Uanis(n2a)
Uanis(C1B) = Uanis(N4A)
Uanis(C1A) = Uanis(n4b)
5. Others
 Fixed Sof: C2B(0.5) N2B(0.5) C1B(0.5) n4b(0.5) O1B(0.5) C13A(0.5) H13A(0.5)
 O1A(0.5) C15B(0.5) H15a(0.5) H15b(0.5) H15c(0.5) C14B(0.5) H14a(0.5) H14b(0.5)
 H14c(0.5) C15A(0.5) H15d(0.5) H15e(0.5) H15f(0.5) C14A(0.5) H14d(0.5)
 H14e(0.5) H14f(0.5) C13B(0.5) H13B(0.5) N4A(0.5) C1A(0.5) n2a(0.5) C2A(0.5)
6.a Ternary CH refined with riding coordinates:
 C13A(H13A), C13B(H13B)
6.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C6(H6), C8(H8), C5(H5), C10(H10), C4(H4), C7(H7), C11(H11)
6.c Idealised Me refined as rotating group:
 C15B(H15a,H15b,H15c), C14B(H14a,H14b,H14c), C15A(H15d,H15e,H15f), C14A(H14d,
 H14e,H14f)
;
_olex2_submission_original_sample_id sjsu001
_olex2_submission_special_instructions 'No special instructions were received'