Experimental and Theoretical Study of Novel Luminescent Di-, Tri-, and Tetranuclear Copper Triazole Complexes
Zink, Daniel M.; Grab, Tobias; Baumann, Thomas; Nieger, Martin; Barnes, Ericka C.; Klopper, Wim; Bräse, Stefan; Organometallics 30 (2011) 3275–; doi:10.1021/om1011648

data_4064157
_publ_section_title
;
 Experimental and Theoretical Study of Novel Luminescent Di-, Tri-, and
 Tetranuclear Copper Triazole Complexes
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              3275
_journal_paper_doi               10.1021/om1011648
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety
;
 C69 H66 N9 P3 Cu3 I2, 0.5 (Cu2 I4), 2 (C H2 CL2)
;
_chemical_formula_sum            'C71 H70 Cl4 Cu4 I4 N9 P3'
_chemical_formula_weight         2045.83
_chemical_name_systematic
; 
 [Tris[mu-[(4-(diphenylphosphino)-1-phenyl-5-propyl-1H-1,2,3-triazole)-N3,P]]]-
[di-mu-iododiiodocuprate] (2:1) 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 93.29(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.341(1)
_cell_length_b                   16.446(2)
_cell_length_c                   32.859(4)
_cell_measurement_reflns_used    323
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.5
_cell_volume                     7737.1(14)
_computing_cell_refinement       EVALCCD
_computing_data_collection       Collect
_computing_data_reduction        EVALCCD
_computing_molecular_graphics    XP
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       'rotation in phi and omega, 1 deg.'
_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  0.0536
_diffrn_reflns_av_sigmaI/netI    0.0571
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            52479
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    2.927
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_correction_T_min  0.5484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             4000
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.528
_refine_diff_density_min         -1.914
_refine_diff_density_rms         0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.276
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     871
_refine_ls_number_reflns         17114
_refine_ls_number_restraints     1248
_refine_ls_restrained_S_all      1.241
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0936
_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^)+(0.0000P)^2^+240.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2011
_refine_ls_wR_factor_ref         0.2069
_reflns_number_gt                14319
_reflns_number_total             17114
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om1011648_si_002.cif
_cod_data_source_block           sb243_hy
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4064157