Tetranuclear Copper(I) Iodide Complexes of Chelating Bis(1-benzyl-1H-1,2,3-triazole) Ligands: Structural Characterization and Solid State Photoluminescence
Gerald F. Manbeck; William W. Brennessel; Christopher M. Evans; Richard Eisenberg; Inorganic Chemistry 49 (2010) 2834–2843; doi:10.1021/ic902236n

data_4315154
_publ_section_title
;
 Tetranuclear Copper(I) Iodide Complexes of Chelating
 Bis(1-benzyl-1H-1,2,3-triazole) Ligands: Structural Characterization and
 Solid State Photoluminescence
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2834
_journal_page_last               2843
_journal_paper_doi               10.1021/ic902236n
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C48 H40 Cu4 I4 N12'
_chemical_formula_sum            'C48 H40 Cu4 I4 N12'
_chemical_formula_weight         1546.68
_chemical_name_common            eisjfm43
_chemical_name_systematic
; 
 ? 
;
_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                90.175(2)
_cell_angle_beta                 108.660(1)
_cell_angle_gamma                100.074(1)
_cell_formula_units_Z            1
_cell_length_a                   9.4633(7)
_cell_length_b                   11.0674(8)
_cell_length_c                   12.2561(9)
_cell_measurement_reflns_used    4076
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      37.41
_cell_measurement_theta_min      2.41
_cell_volume                     1195.01(15)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD Platform'
_diffrn_measurement_method       'area detector, \w scans per \f'
_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  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26582
_diffrn_reflns_theta_full        35.63
_diffrn_reflns_theta_max         35.63
_diffrn_reflns_theta_min         1.76
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.389
_exptl_absorpt_correction_T_max  0.5809
_exptl_absorpt_correction_T_min  0.4539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.149
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.210
_refine_diff_density_min         -1.168
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         10825
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0918
_reflns_number_gt                7836
_reflns_number_total             10825
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902236n_si_003_1.cif
_cod_data_source_block           1
_cod_database_code               4315154