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_4346515
_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.
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_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         'C66 H46 Fe2 N6 Ru1'
_chemical_formula_sum            'C66 H46 Fe2 N6 Ru'
_chemical_formula_weight         1135.90
_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                 112.480(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.8290(5)
_cell_length_b                   20.1674(9)
_cell_length_c                   12.3027(8)
_cell_measurement_reflns_used    13662
_cell_measurement_temperature    123
_cell_measurement_theta_max      28
_cell_measurement_theta_min      4
_cell_volume                     2482.7(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 0.995
_diffrn_measured_fraction_theta_max 0.993
_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  0.069
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13662
_diffrn_reflns_theta_full        26.111
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.342
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_time  2
_diffrn_standards_number         13662
_exptl_absorpt_coefficient_mu    0.928
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.24
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.46
_refine_diff_density_min         -1.42
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9590
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         5623
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.0004187
_refine_ls_shift/su_mean         0.0000180
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 40.1 46.5 15.5 
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_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1280
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1280
_reflns_limit_h_max              12
_reflns_limit_h_min              -14
_reflns_limit_k_max              26
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                3873
_reflns_number_total             5646
_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   0.0970
_oxford_refine_ls_scale          0.4862(7)
_oxford_reflns_number_all        5623
_oxford_reflns_threshold_expression_ref I>0.0\s(I)
_oxford_structure_analysis_title '_10032014-2'
_cod_data_source_file            ic5b01614_si_002.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C66 H46 Fe2 N6 Ru1'
_cod_database_code               4346515
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
RIDE C   (   2,X'S) H   ( 181,X'S) 
RIDE C   (   3,X'S) H   ( 191,X'S) 
RIDE C   (   7,X'S) H   ( 101,X'S) 
RIDE C   (   8,X'S) H   (  91,X'S) 
RIDE C   (   9,X'S) H   (  81,X'S) 
RIDE C   (  10,X'S) H   (  71,X'S) 
RIDE C   (  11,X'S) H   (  61,X'S) 
RIDE C   (  13,X'S) H   ( 151,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  18,X'S) H   ( 251,X'S) 
RIDE C   (  19,X'S) H   ( 241,X'S) 
RIDE C   (  20,X'S) H   ( 231,X'S) 
RIDE C   (  21,X'S) H   ( 221,X'S) 
RIDE C   (  22,X'S) H   ( 211,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   (  29,X'S) H   ( 381,X'S) 
RIDE C   (  30,X'S) H   ( 371,X'S) 
RIDE C   (  31,X'S) H   ( 361,X'S) 
RIDE C   (  32,X'S) H   ( 351,X'S) 
RIDE C   (  33,X'S) H   ( 341,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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