Tris(2,2'-azobispyridine) Complexes of Copper(II): X-ray Structures, Reactivities, and the Radical Nonradical Bis(ligand) Analogues.
Maity, Suvendu; Kundu, Suman; Weyhermüller, Thomas; Ghosh, Prasanta; Inorganic chemistry 54 (2015) 1300–1313; doi:10.1021/ic502750u

data_4342321
_publ_section_title
;
 Tris(2,2'-azobispyridine) Complexes of Copper(II): X-ray Structures,
 Reactivities, and the Radical Nonradical Bis(ligand) Analogues.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1300
_journal_page_last               1313
_journal_paper_doi               10.1021/ic502750u
_journal_volume                  54
_journal_year                    2015
_chemical_compound_source        'Dichloromethane, Hexane'
_chemical_formula_moiety         'C30 H24 Cu N10, 2(F6 P)'
_chemical_formula_sum            'C30 H24 Cu F12 N10 P2'
_chemical_formula_weight         878.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_code                WGT-PG-500-14
_audit_creation_date             2011-05-04
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9196(13)
_cell_length_b                   22.4852(14)
_cell_length_c                   16.444(2)
_cell_measurement_reflns_used    57797
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.0996
_cell_measurement_theta_min      2.6378
_cell_volume                     3667.7(7)
_computing_cell_refinement       'DENZO (Bruker AXS, 2006)'
_computing_data_collection       'DATCOL (Bruker AXS, 2006)'
_computing_data_reduction        'DENZO (Bruker AXS, 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 18.02
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker AXS Enraf-Nonius KappaCCD'
_diffrn_measurement_method       'CCD \f- and \w-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         '0.2 x 2mm^2^ focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            45549
_diffrn_reflns_theta_full        29.10
_diffrn_reflns_theta_max         29.10
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_T_max  0.85971
_exptl_absorpt_correction_T_min  0.70910
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2008)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1764
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.123
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         4924
_refine_ls_number_restraints     164
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.1084
_refine_ls_R_factor_gt           0.0820
_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^)+(0.0588P)^2^+13.1144P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1881
_refine_ls_wR_factor_ref         0.2042
_reflns_number_gt                3661
_reflns_number_total             4924
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502750u_si_002.cif
_cod_data_source_block           2[PF6]2
_cod_depositor_comments
'Adding full bibliography for 4342320--4342322.cif.'
_cod_original_sg_symbol_Hall     '-p 2n 2ab'
_cod_database_code               4342321