Luminescent phosphine copper(i) complexes with various functionalized bipyridine ligands: synthesis, structures, photophysics and computational study
Jin, Xin-Xin; Li, Tian; Shi, Dong-Po; Luo, Li-Juan; Su, Qian-Qian; Xiang, Jing; Xu, Hai-Bing; Leung, Chi-Fai; Zeng, Ming-Hua; New Journal of Chemistry 44 (2020) 13393–13400; doi:10.1039/C9NJ05887G

data_7059798
_publ_section_title
;
 Luminescent phosphine copper(i) complexes with various functionalized
 bipyridine ligands: synthesis, structures, photophysics and computational
 study
;
_journal_issue                   31
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13393
_journal_page_last               13400
_journal_paper_doi               10.1039/C9NJ05887G
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C4.68 H3.51 Cl0.1 Cu0.1 N0.39 O0.39 P0.2'
_chemical_formula_weight         87.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-07-29 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.968(10)
_cell_angle_gamma                90
_cell_formula_units_Z            41
_cell_length_a                   10.9189(10)
_cell_length_b                   31.935(2)
_cell_length_c                   12.9477(15)
_cell_measurement_reflns_used    2557
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.0780
_cell_measurement_theta_min      3.7710
_cell_volume                     4381.3(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.1281
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_av_unetI/netI     0.1239
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14886
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.243
_diffrn_reflns_theta_max         67.243
_diffrn_reflns_theta_min         2.767
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.348
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89340
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            WHITE
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.493
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         7839
_refine_ls_number_restraints     372
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1481
_refine_ls_R_factor_gt           0.0834
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1142P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2287
_refine_ls_wR_factor_ref         0.2620
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4202
_reflns_number_total             7839
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj05887g2.cif
_cod_data_source_block           7303
_cod_depositor_comments
;Adding full bibliography for 7059798--7059800.cif.

 Adding full bibliography for 7059798--7059800.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C4.68 H3.51 Cl0.10 Cu0.10 N0.39 O0.39 P0.20'
_cod_database_code               7059798
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.766
_shelx_estimated_absorpt_t_max   0.782
_shelx_res_checksum              26981