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_4315643
_publ_section_title
;
 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            'C37 H48 Cl2 Fe N6 O5'
_chemical_formula_weight         783.56
_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                114.517(2)
_cell_angle_beta                 97.436(2)
_cell_angle_gamma                102.973(2)
_cell_formula_units_Z            2
_cell_length_a                   9.4228(3)
_cell_length_b                   15.1824(5)
_cell_length_c                   15.2967(8)
_cell_measurement_reflns_used    9783
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.3
_cell_measurement_theta_min      2.35
_cell_volume                     1878.10(14)
_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 0.998
_diffrn_measured_fraction_theta_max 0.975
_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  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            69185
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         32.88
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  0.8608
_exptl_absorpt_correction_T_min  0.8512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1997'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.821
_refine_diff_density_min         -2.082
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         13686
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0509
_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^)+(0.0837P)^2^+1.5599P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1421
_refine_ls_wR_factor_ref         0.1489
_reflns_number_gt                11335
_reflns_number_total             13686
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100322p_si_001_3.cif
_cod_data_source_block           '[Fe(Bn-CDPy3)Cl]ClO4'
_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_original_cell_volume        1878.10(13)
_cod_database_code               4315643