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_4335806
_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            'C47 H44 Cl Cu N4 O4 P2'
_chemical_formula_weight         889.79
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 124.976(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.625(4)
_cell_length_b                   15.5875(19)
_cell_length_c                   21.406(2)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      1.52
_cell_volume                     8919.8(18)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0928
_diffrn_reflns_av_sigmaI/netI    0.1297
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31492
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.669
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_description       block
_exptl_crystal_F_000             3696
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.175
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         11090
_refine_ls_number_restraints     926
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1873
_refine_ls_R_factor_gt           0.0698
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0930P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1620
_refine_ls_wR_factor_ref         0.2141
_reflns_number_gt                4487
_reflns_number_total             11090
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4002829_si_002_5.cif
_cod_data_source_block           5
_cod_original_cell_volume        8919.7(18)
_cod_database_code               4335806