A Novel Diiminopyridine Ligand Containing Redox Active Co(III) Mixed Sandwich Complexes
Eleanor Magdzinski; Pierangelo Gobbo; Mark S. Workentin; Paul J. Ragogna; Inorganic Chemistry 52 (2013) 11311–11319; doi:10.1021/ic401598e

data_4336240
_publ_contact_author_address
;Department of Chemistry
Western University
1151 Richmond St.
London Ontario
Canada
N6A 3K7
;
_publ_contact_author_email       pragogna@uwo.ca
_publ_contact_author_name        'Paul J. Ragogna'
_publ_contact_author_phone       519-661-2111
_publ_section_title
;
 A Novel Diiminopyridine Ligand Containing Redox Active Co(III) Mixed
 Sandwich Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11311
_journal_page_last               11319
_journal_paper_doi               10.1021/ic401598e
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         C27H23Cl1Fe2Ge1N3,Cl3Ge1
_chemical_formula_sum            'C27 H23 Cl4 Fe2 Ge2 N3'
_chemical_formula_weight         788.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.543(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.791(7)
_cell_length_b                   28.663(16)
_cell_length_c                   7.870(4)
_cell_measurement_reflns_used    3233
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      23.37
_cell_measurement_theta_min      2.77
_cell_volume                     2793(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0935
_diffrn_reflns_av_sigmaI/netI    0.0845
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            28993
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    3.557
_exptl_absorpt_correction_T_max  0.9323
_exptl_absorpt_correction_T_min  0.5179
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_description       needle
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4908
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0401P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0982
_reflns_number_gt                3214
_reflns_number_total             4908
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401598e_si_001_3.cif
_cod_data_source_block           15Ge
_cod_database_code               4336240