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_4342320
_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 N12, 2(F6 P)'
_chemical_formula_sum            'C30 H24 Cu F12 N12 P2'
_chemical_formula_weight         906.09
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_code                FNG-PG-508-99
_audit_creation_date             2012-12-13
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.953(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1245(11)
_cell_length_b                   14.4934(10)
_cell_length_c                   19.195(3)
_cell_measurement_reflns_used    106688
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.0994
_cell_measurement_theta_min      2.6292
_cell_volume                     3669.6(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  0.0689
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            79363
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    0.786
_exptl_absorpt_correction_T_max  0.93936
_exptl_absorpt_correction_T_min  0.88316
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2008)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1820
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.947
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         10673
_refine_ls_number_restraints     186
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0657
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0639P)^2^+7.2634P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1734
_reflns_number_gt                7168
_reflns_number_total             10673
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502750u_si_002.cif
_cod_data_source_block           1[PF6]2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 4342320--4342322.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4342320