3d Element Complexes of Pentadentate Bipyridine-Pyridine-Based Ligand Scaffolds: Structures and Photocatalytic Activities
Cyril Bachmann; Miguel Guttentag; Bernhard Spingler; Roger Alberto; Inorganic Chemistry 52 (2013) 6055–6061; doi:10.1021/ic4004017

data_4334908
_publ_section_title
;
 3d Element Complexes of Pentadentate Bipyridine-Pyridine-Based Ligand
 Scaffolds: Structures and Photocatalytic Activities
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6055
_journal_page_last               6061
_journal_paper_doi               10.1021/ic4004017
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C31 H31 Br2 Co N5 O3'
_chemical_formula_weight         740.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 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                 97.268(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.56670(10)
_cell_length_b                   10.0810(2)
_cell_length_c                   17.4483(3)
_cell_measurement_temperature    183(2)
_cell_volume                     1494.74(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_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  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23585
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    3.289
_exptl_absorpt_correction_T_max  0.6744
_exptl_absorpt_correction_T_min  0.3923
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_F_000             746
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.014(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         8325
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0402
_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^)+(0.0420P)^2^+0.4673P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0891
_reflns_number_gt                7504
_reflns_number_total             8325
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4004017_1c.cif
_cod_data_source_block           c:\data\cyril\cb4-1\cb250811
_cod_database_code               4334908