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_4315157
_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 H36 Cu4 F4 I4 N12, C48 H36 Cu2 F4 I2 N12, 2(C4 H10 O)'
_chemical_formula_sum            'C104 H92 Cu6 F8 I6 N24 O2'
_chemical_formula_weight         3004.66
_chemical_name_common            eisjfm29
_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                70.249(1)
_cell_angle_beta                 88.674(1)
_cell_angle_gamma                65.815(1)
_cell_formula_units_Z            1
_cell_length_a                   14.0558(7)
_cell_length_b                   14.4281(7)
_cell_length_c                   15.4527(8)
_cell_measurement_reflns_used    7755
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      36.88
_cell_measurement_theta_min      2.48
_cell_volume                     2666.2(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_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 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0596
_diffrn_reflns_av_sigmaI/netI    0.0857
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            62064
_diffrn_reflns_theta_full        36.32
_diffrn_reflns_theta_max         36.32
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    2.988
_exptl_absorpt_correction_T_max  0.8411
_exptl_absorpt_correction_T_min  0.6153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.330
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     696
_refine_ls_number_reflns         25335
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0449
_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^)+(0.0339P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.1003
_reflns_number_gt                16179
_reflns_number_total             25335
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902236n_si_003_4.cif
_cod_data_source_block           4
_cod_database_code               4315157