Synthesis, Characterization, and Photophysical Properties of Heteroleptic Copper(I) Complexes with Functionalized 3-(2'-Pyridyl)-1,2,4-triazole Chelating Ligands
Jing-Lin Chen; Xing-Fu Cao; Jin-Yun Wang; Li-Hua He; Zong-Yong Liu; He-Rui Wen; Zhong-Ning Chen; Inorganic Chemistry 52 (2013) 9727–9740; doi:10.1021/ic4002829

data_4335807
_publ_section_title
;
 Synthesis, Characterization, and Photophysical Properties of Heteroleptic
 Copper(I) Complexes with Functionalized 3-(2'-Pyridyl)-1,2,4-triazole
 Chelating Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9727
_journal_page_last               9740
_journal_paper_doi               10.1021/ic4002829
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C135 H108 Cl12 Cu3 F9 N12 O12 P6'
_chemical_formula_weight         3063.17
_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                85.433(2)
_cell_angle_beta                 84.598(3)
_cell_angle_gamma                74.193(2)
_cell_formula_units_Z            2
_cell_length_a                   15.6798(15)
_cell_length_b                   16.7611(16)
_cell_length_c                   27.175(3)
_cell_measurement_reflns_used    21133
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.4700
_cell_measurement_theta_min      2.5289
_cell_volume                     6830.4(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      153(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            79940
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.845
_exptl_absorpt_correction_T_max  0.710
_exptl_absorpt_correction_T_min  0.518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_description       prism
_exptl_crystal_F_000             3120
_exptl_crystal_size_max          0.7800
_exptl_crystal_size_mid          0.7800
_exptl_crystal_size_min          0.4100
_refine_diff_density_max         1.197
_refine_diff_density_min         -0.948
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1820
_refine_ls_number_reflns         30856
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0450
_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^)+(0.0722P)^2^+2.7341P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1288
_reflns_number_gt                26854
_reflns_number_total             30856
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4002829_si_002_6.cif
_cod_data_source_block           6
_cod_original_cell_volume        6830.3(11)
_cod_database_code               4335807