Dinuclear Cu(I) Complexes of 1,2,4,5-Tetra(7-azaindolyl)benzene: Persistent 3-Coordinate Geometry, Luminescence, and Reactivity
Zhao, Shu-Bin; Wang, Rui-Yao; Wang, Suning; Inorganic Chemistry 45 (2006) 5830–5840; doi:10.1021/ic060237h

data_4332319
_publ_section_title
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 Dinuclear Cu(I) Complexes of 1,2,4,5-Tetra(7-azaindolyl)benzene:&#x00A0;
 Persistent 3-Coordinate Geometry, Luminescence, and Reactivity
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_journal_issue                   15
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5830
_journal_page_last               5840
_journal_paper_doi               10.1021/ic060237h
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C74 H60 B2 Cl8 Cu2 F8 N8 P2'
_chemical_formula_weight         1707.54
_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                93.117(6)
_cell_angle_beta                 102.741(5)
_cell_angle_gamma                116.504(5)
_cell_formula_units_Z            1
_cell_length_a                   12.323(4)
_cell_length_b                   13.386(4)
_cell_length_c                   13.496(4)
_cell_measurement_temperature    180(2)
_cell_volume                     1913.2(10)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.899
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\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  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0599
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13374
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.945
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             866
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.283
_refine_diff_density_min         -1.183
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         8589
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.0772
_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^)+(0.1068P)^2^+5.1917P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2064
_refine_ls_wR_factor_ref         0.2303
_reflns_number_gt                5904
_reflns_number_total             8589
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060237hsup2.cif
_cod_data_source_block           zsb140
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4332319