Observation of current rectification by the new bimetallic iron(iii) hydrophobe [Fe(L<sup>N4O6</sup>)] on Au|LB-molecule|Au devices.
Weeraratne, A. D. K. Isuri; Baydoun, Habib; Shakya, Rajendra; Niklas, Jens; Xie, Lingxiao; Mao, Guangzhao; Stoian, Sebastian A.; Poluektov, Oleg G.; Verani, Cláudio N; Dalton transactions (Cambridge, England : 2003) 47 (2018) 14352–14361; doi:10.1039/c8dt03158d

data_7047512
_publ_section_title
;
 Observation of current rectification by the new bimetallic iron(iii)
 hydrophobe [Fe(L<sup>N4O6</sup>)] on Au|LB-molecule|Au devices.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14352
_journal_page_last               14361
_journal_paper_doi               10.1039/c8dt03158d
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C96 H132 Fe2 N4 O6'
_chemical_formula_sum            'C96 H132 Fe2 N4 O6'
_chemical_formula_weight         1549.75
_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     iterative
_audit_creation_date             2018-09-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-09-01 deposited with the CCDC.
2018-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                98.270(3)
_cell_angle_beta                 92.777(2)
_cell_angle_gamma                97.551(3)
_cell_formula_units_Z            2
_cell_length_a                   14.8138(7)
_cell_length_b                   16.1445(8)
_cell_length_c                   23.8662(11)
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.23
_cell_measurement_theta_min      2.29
_cell_volume                     5586.3(5)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       'Bruker APEX-II Bruker-AXS, Madison WI'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.1
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.0664
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            160610
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         0.864
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.302
_exptl_absorpt_correction_T_max  0.8817
_exptl_absorpt_correction_T_min  0.8384
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0720 before and 0.0532 after correction. The Ratio of minimum to maximum transmission is 0.9012. The \l/2 correction factor is 0.0015.'
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    0.921
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.71
_exptl_crystal_size_mid          0.65
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1065
_refine_ls_number_reflns         21982
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0693
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0946P)^2^+3.7939P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1765
_refine_ls_wR_factor_ref         0.2030
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13243
_reflns_number_total             21982
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03158d2.cif
_cod_data_source_block           final1
_cod_depositor_comments          'Adding full bibliography for 7047512.cif.'
_cod_database_code               7047512
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.864
_shelx_estimated_absorpt_t_min   0.814
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C175)=Sof(C176)=Sof(C177)=1-FVAR(1)
 Sof(C172)=Sof(C173)=Sof(C174)=FVAR(1)
 Sof(C90)=Sof(C91)=Sof(C92)=1-FVAR(2)
 Sof(C87)=Sof(C88)=Sof(C89)=FVAR(2)
3.a Secondary CH2 refined with riding coordinates:
 C5(H5a,H5b), C84(H84a,H84b), C7(H7a,H7b), C85(H85a,H85b)
3.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C18(H18), C25(H25), C27(H27), C137(H137), C23(H23), C138(H138),
 C149(H149), C29(H29), C21(H21), C151(H151), C139(H139), C154(H154), C31(H31),
 C86(H86), C9(H9)
3.c Idealised Me refined as rotating group:
 C93(H93a,H93b,H93c), C38(H38a,H38b,H38c), C45(H45a,H45b,H45c), C46(H46a,H46b,
 H46c), C39(H39a,H39b,H39c), C94(H94a,H94b,H94c), C47(H47a,H47b,H47c), C40(H40a,
 H40b,H40c), C95(H95a,H95b,H95c), C169(H16a,H16b,H16c), C159(H15a,H15b,H15c),
 C170(H17a,H17b,H17c), C50(H50a,H50b,H50c), C1(H1a,H1b,H1c), C160(H16d,H16e,
 H16f), C51(H51a,H51b,H51c), C171(H17d,H17e,H17f), C165(H16g,H16h,H16i),
 C52(H52a,H52b,H52c), C162(H16j,H16k,H16l), C166(H16m,H16n,H16o), C167(H16p,
 H16q,H16r), C87(H87a,H87b,H87c), C172(H17g,H17h,H17i), C173(H17j,H17k,H17l),
 C163(H16s,H16t,H16u), C178(H17m,H17n,H17o), C96(H96a,H96b,H96c), C97(H97a,H97b,
 H97c), C88(H88a,H88b,H88c), C164(H16v,H16w,H16x), C174(H17p,H17q,H17r),
 C89(H89a,H89b,H89c), C98(H98a,H98b,H98c), C179(H17s,H17t,H17u), C180(H18a,H18b,
 H18c)
;
_shelx_res_checksum              69267
_shelx_fab_checksum              70013
_olex2_submission_special_instructions 'No special instructions were received'