Synthesis, Characterization, and Theoretical Studies of Metal Complexes Derived from the Chiral Tripyridyldiamine Ligand Bn-CDPy3
Ahmed I. Abouelatta; Jason A. Sonk; Mirvat M. Hammoud; Danielle M. Zurcher; Joshua J. McKamie; H. Bernhard Schlegel; Jeremy J. Kodanko; Inorganic Chemistry 49 (2010) 5202–5211; doi:10.1021/ic100322p

data_4315642
_publ_section_title
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 Synthesis, Characterization, and Theoretical Studies of Metal Complexes
 Derived from the Chiral Tripyridyldiamine Ligand Bn-CDPy3
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5202
_journal_page_last               5211
_journal_paper_doi               10.1021/ic100322p
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C31 H35 Cl5 Fe2 N5'
_chemical_formula_weight         766.59
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                92.405(2)
_cell_angle_beta                 103.235(2)
_cell_angle_gamma                114.058(2)
_cell_formula_units_Z            2
_cell_length_a                   9.4675(3)
_cell_length_b                   11.3510(4)
_cell_length_c                   17.8182(6)
_cell_measurement_reflns_used    9013
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.7
_cell_measurement_theta_min      2.4
_cell_volume                     1682.23(10)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_method       'Bruker APEX2'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            61867
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         30.94
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    1.290
_exptl_absorpt_correction_T_max  0.9502
_exptl_absorpt_correction_T_min  0.7304
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             786
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.940
_refine_diff_density_min         -1.521
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         10597
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0431P)^2^+1.5977P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1037
_reflns_number_gt                8376
_reflns_number_total             10597
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100322p_si_001_2.cif
_cod_data_source_block           '[Fe(Bn-CDPy3)Cl](FeCl4)'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4315642