Synthesis, structure, and photophysical properties of copper(I) triphenylphosphine complexes with functionalized 3-(2′-pyrimidinyl)-1,2,4-triazole ligands
Chen, Jing-Lin; Zeng, Xue-Hua; Luo, Yan-Sheng; Wang, Wan-Man; He, Li-Hua; Liu, Sui-Jun; Wen, He-Rui; Wong, Wai-Yeung (Raymond); Huang, S.P.; Dalton Trans.  (2017) –; doi:10.1039/C7DT02848B

data_7044135
_publ_section_title
;
 Synthesis, structure, and photophysical properties of copper(I)
 triphenylphosphine complexes with functionalized
 3-(2&#x2032;-pyrimidinyl)-1,2,4-triazole ligands
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02848B
_journal_year                    2017
_chemical_formula_sum            'C79 H63 Cl Cu2 F3 N5 O4 P4'
_chemical_formula_weight         1489.75
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-08-29 deposited with the CCDC.
2017-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.271(3)
_cell_length_b                   19.673(4)
_cell_length_c                   45.524(9)
_cell_measurement_reflns_used    10809
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.100
_cell_measurement_theta_min      3.494
_cell_volume                     13677(5)
_computing_cell_refinement       HKL2000
_computing_data_collection       'Mar CCD'
_computing_data_reduction        HKL2000
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Mar CCD 165 nm'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            42979
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         3.49
_exptl_absorpt_coefficient_mu    0.819
_exptl_absorpt_correction_T_max  0.9010
_exptl_absorpt_correction_T_min  0.8468
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
'spherical harmonics expansion of the absorption surface (Katayama, et al. 1986)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6128
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       0.00017(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     884
_refine_ls_number_reflns         12056
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0322
_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^)+(0.0440P)^2^+9.9968P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0918
_reflns_number_gt                10809
_reflns_number_total             12056
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt02848b2.cif
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7044135