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_4332321
_publ_section_title
;
 Dinuclear Cu(I) Complexes of 1,2,4,5-Tetra(7-azaindolyl)benzene:&#x00A0;
 Persistent 3-Coordinate Geometry, Luminescence, and Reactivity
;
_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            'C20.8 H18.4 B0.4 Cu0.8 F1.6 I0.4 N3.2 O0.4'
_chemical_formula_weight         455.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 112.475(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            10
_cell_length_a                   24.954(5)
_cell_length_b                   14.712(3)
_cell_length_c                   14.377(3)
_cell_measurement_temperature    180(2)
_cell_volume                     4877.2(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1993
_diffrn_reflns_av_sigmaI/netI    0.4469
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17687
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    1.568
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.737
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            'light yello'
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2296
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.142
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.811
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         6077
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.811
_refine_ls_R_factor_all          0.3546
_refine_ls_R_factor_gt           0.1055
_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^)+(0.1500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2516
_refine_ls_wR_factor_ref         0.3296
_reflns_number_gt                1356
_reflns_number_total             6077
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060237hsup4.cif
_cod_data_source_block           sbcu3b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_cell_volume        4877.1(16)
_cod_original_sg_symbol_H-M      C2/m
_cod_original_formula_sum
'C20.80 H18.40 B0.40 Cu0.80 F1.60 I0.40 N3.20 O0.40'
_cod_database_code               4332321