Synthesis and Characterization of Novel Ferrocene-Containing Pyridylamine Ligands and Their Ruthenium(II) Complexes: Electronic Communication through Hydrogen-Bonded Amide Linkage
Takahiko Kojima; Daisuke Noguchi; Tomoko Nakayama; Yuji Inagaki; Yoshihito Shiota; Kazunari Yoshizawa; Kei Ohkubo; Shunichi Fukuzumi; Inorganic Chemistry 47 (2008) 886–895; doi:10.1021/ic7016038

data_4304132
_publ_section_title
;
Synthesis and Characterization of Novel Ferrocene-Containing Pyridylamine
Ligands and Their Ruthenium(II) Complexes: Electronic Communication
through Hydrogen-Bonded Amide Linkage
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              886
_journal_page_last               895
_journal_paper_doi               10.1021/ic7016038
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C29 H27 Fe N5 O '
_chemical_formula_sum            'C29 H27 Fe N5 O'
_chemical_formula_weight         517.41
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.953(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3218(10)
_cell_length_b                   11.1188(7)
_cell_length_c                   15.7468(10)
_cell_measurement_reflns_used    6252
_cell_measurement_temperature    113.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     2461.9(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.9373
_diffrn_measured_fraction_theta_max 0.9373
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.068
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18691
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1080.00
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     434
_refine_ls_number_reflns         5455
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.0090
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1560
_reflns_number_gt                14787
_reflns_number_total             18534
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic7016038-file004.cif
_cod_data_source_block           '___FC-TPA'
_cod_original_formula_sum        'C29 H27 Fe N5 O '
_cod_database_code               4304132