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_7044136
_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            'C48 H49 Cu F6 N5 O P3'
_chemical_formula_weight         982.37
_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
_audit_update_record
;
2017-08-29 deposited with the CCDC.
2017-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                74.0830(10)
_cell_angle_beta                 85.8980(10)
_cell_angle_gamma                76.8040(10)
_cell_formula_units_Z            2
_cell_length_a                   11.8794(6)
_cell_length_b                   12.0238(7)
_cell_length_c                   18.0436(10)
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.6475
_cell_measurement_theta_min      2.9485
_cell_volume                     2412.9(2)
_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      295(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'D8 QUEST'
_diffrn_measurement_method       'phi and omega 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  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            42612
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_T_max  0.8713
_exptl_absorpt_correction_T_min  0.8464
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.774
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         11002
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0581
_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^)+(0.0780P)^2^+1.3429P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1370
_refine_ls_wR_factor_ref         0.1583
_reflns_number_gt                7005
_reflns_number_total             11002
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt02848b2.cif
_cod_data_source_block           1b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7044136