Synthesis, Characterization, and Crystal Structure of a (μ-Oxo)bis(μ-acetato)diiron(III) Complex with a Dinucleating Hexapyridine Ligand, 1,2-Bis[2-(bis(2-pyridyl)methyl)-6-pyridyl]ethane. The First Example of a Discrete (μ-Oxo)bis(μ-acetato)diiron(III) Complex with a Dinucleating Ligand
Masahito Kodera; Hisashi Shimakoshi; Masato Nishimura; Hisashi Okawa; Seiichiro Iijima; Koji Kano; Inorganic Chemistry 35 (1996) 4967–4973; doi:10.1021/ic9600994

data_4323880
_publ_section_title
;
 Synthesis, Characterization, and Crystal Structure of a
 (\m-Oxo)bis(\m-acetato)diiron(III) Complex with a Dinucleating
 Hexapyridine Ligand, 1,2-Bis[2-(bis(2-pyridyl)methyl)-6-pyridyl]ethane.
 The First Example of a Discrete (\m-Oxo)bis(\m-acetato)diiron(III)
 Complex with a Dinucleating Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4967
_journal_page_last               4973
_journal_paper_doi               10.1021/ic9600994
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'C44 H51 Cl2 Fe2 N7 O16'
_chemical_formula_weight         1116.52
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             'Sun Apr 28 12:59:10 1996'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 121.49(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.034(6)
_cell_length_b                   12.595(5)
_cell_length_c                   20.651(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      13.5
_cell_measurement_theta_min      12.6
_cell_volume                     4887(3)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.03769
_diffrn_orient_matrix_UB_12      0.05557
_diffrn_orient_matrix_UB_13      -0.01653
_diffrn_orient_matrix_UB_21      -0.03176
_diffrn_orient_matrix_UB_22      -0.04154
_diffrn_orient_matrix_UB_23      -0.04716
_diffrn_orient_matrix_UB_31      -0.02009
_diffrn_orient_matrix_UB_32      -0.03860
_diffrn_orient_matrix_UB_33      0.02697
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  13.56
_diffrn_reflns_av_sigmaI/netI    0.116
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            4688
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        -0.77
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.877
_exptl_absorpt_correction_type   '\DF (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            greenish-brod-like
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rod-like
_exptl_crystal_F_000             2312.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.82
_refine_diff_density_min         -1.01
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.429
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     246
_refine_ls_number_reflns         1989
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0830
_refine_ls_shift/esd_max         0.9560
_refine_ls_shift/esd_mean        0.0220
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.0895
_reflns_number_observed          1989
_reflns_number_total             4507
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            ic9600994.cif
_cod_data_source_block           master_file_afc7*.xtl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        4886(2)
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C44 H51 Cl2 Fe2 N7 O16 '
_cod_database_code               4323880