Tuning of intramolecular charge transfer properties and charge distributions in ferrocene-appended catechol derivatives by chemical substitution.
Tahara, Keishiro; Akehi, Shogo; Akita, Tetsuhiro; Katao, Shohei; Kikuchi, Jun-Ichi; Tokunaga, Ken; Dalton transactions (Cambridge, England : 2003) 44 (2015) 14635–14645; doi:10.1039/c5dt01998b

data_7035965
_publ_section_title
;
 Tuning of intramolecular charge transfer properties and charge
 distributions in ferrocene-appended catechol derivatives by chemical
 substitution.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14635
_journal_page_last               14645
_journal_paper_doi               10.1039/c5dt01998b
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C18 H18 Fe O2 +, I3 -'
_chemical_formula_sum            'C18 H18 Fe I3 O2'
_chemical_formula_weight         702.90
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2014-02-20 deposited with the CCDC.
2015-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                84.8912(7)
_cell_angle_beta                 79.7892(7)
_cell_angle_gamma                88.3020(7)
_cell_formula_units_Z            2
_cell_length_a                   9.87557(18)
_cell_length_b                   10.32460(19)
_cell_length_c                   10.3781(2)
_cell_measurement_reflns_used    16123
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.14
_cell_volume                     1037.17(3)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17964
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.201
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             654.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_refine_diff_density_max         4.490
_refine_diff_density_min         -0.920
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         4751
_refine_ls_number_restraints     0
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_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0750P)^2^+1.0935P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1116
_reflns_number_gt                4439
_reflns_number_total             4751
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c5dt01998b2.cif
_cod_data_source_block           FcV_I3_rod_CHCl3
_cod_depositor_comments
'Adding full bibliography for 7035963--7035965.cif.'
_cod_original_cell_volume        1037.16(4)
_cod_database_code               7035965