Probing Electronic Communications in Heterotrinuclear Fe-Ru-Fe Molecular Wires Formed by Ruthenium(II) Tetraphenylporphyrin and Isocyanoferrocene or 1,1'-Diisocyanoferrocene Ligands.
Nemykin, Victor N.; Dudkin, Semyon V.; Fathi-Rasekh, Mahtab; Spaeth, Andrew D.; Rhoda, Hannah M.; Belosludov, Rodion V.; Barybin, Mikhail V.; Inorganic chemistry 54 (2015) 10711–10724; doi:10.1021/acs.inorgchem.5b01614

data_4346514
_publ_section_related_literature
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_publ_section_title
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 Probing Electronic Communications in Heterotrinuclear Fe-Ru-Fe Molecular
 Wires Formed by Ruthenium(II) Tetraphenylporphyrin and Isocyanoferrocene
 or 1,1'-Diisocyanoferrocene Ligands.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10711
_journal_page_last               10724
_journal_paper_doi               10.1021/acs.inorgchem.5b01614
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C68 H44 Fe2 N8 Ru1'
_chemical_formula_sum            'C68 H44 Fe2 N8 Ru'
_chemical_formula_weight         1185.91
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             15-05-17
_audit_creation_method           CRYSTALS_ver_14.40
_cell_angle_alpha                90
_cell_angle_beta                 109.385(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.5454(9)
_cell_length_b                   24.4305(7)
_cell_length_c                   10.4068(4)
_cell_measurement_reflns_used    7467
_cell_measurement_temperature    123
_cell_measurement_theta_max      28
_cell_measurement_theta_min      4
_cell_volume                     3248.6(3)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.084
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7467
_diffrn_reflns_theta_full        27.484
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         1.594
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_time  2
_diffrn_standards_number         7467
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.19
_refine_diff_density_min         -1.22
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         7436
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1084
_refine_ls_R_factor_gt           0.0619
_refine_ls_shift/su_max          0.0001486
_refine_ls_shift/su_mean         0.0000130
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.08P)^2^ + 5.37P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1608
_refine_ls_wR_factor_gt          0.1376
_refine_ls_wR_factor_ref         0.1608
_reflns_limit_h_max              16
_reflns_limit_h_min              -17
_reflns_limit_k_max              31
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                4678
_reflns_number_total             7467
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.1084
_oxford_refine_ls_scale          0.3966(6)
_oxford_reflns_number_all        7436
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title '_12292014-1'
_cod_data_source_file            ic5b01614_si_002.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C68 H44 Fe2 N8 Ru1'
_cod_database_code               4346514
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
RIDE C   (   2,X'S) H   (  41,X'S) 
RIDE C   (   3,X'S) H   (  51,X'S) 
RIDE C   (   7,X'S) H   ( 211,X'S) 
RIDE C   (   8,X'S) H   ( 221,X'S) 
RIDE C   (   9,X'S) H   ( 231,X'S) 
RIDE C   (  10,X'S) H   ( 241,X'S) 
RIDE C   (  11,X'S) H   ( 251,X'S) 
RIDE C   (  13,X'S) H   ( 191,X'S) 
RIDE C   (  14,X'S) H   ( 181,X'S) 
RIDE C   (  18,X'S) H   ( 131,X'S) 
RIDE C   (  19,X'S) H   ( 141,X'S) 
RIDE C   (  20,X'S) H   ( 151,X'S) 
RIDE C   (  21,X'S) H   ( 161,X'S) 
RIDE C   (  22,X'S) H   ( 171,X'S) 
RIDE C   (  25,X'S) H   ( 331,X'S) 
RIDE C   (  26,X'S) H   ( 321,X'S) 
RIDE C   (  27,X'S) H   ( 311,X'S) 
RIDE C   (  28,X'S) H   ( 301,X'S) 
RIDE C   (  30,X'S) H   ( 351,X'S) 
RIDE C   (  31,X'S) H   ( 361,X'S) 
RIDE C   (  32,X'S) H   ( 371,X'S) 
RIDE C   (  33,X'S) H   ( 381,X'S) 
END                                                                             
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_iucr_refine_instruction_details_restraints
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NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
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