Synthesis and luminescent properties of three excellent yellow emissive Cu(i) complexes based on the diphosphine ligand and the diimine ligand
Mou, Wen-Long; Gao, Cheng-Jie; Li, Zi-Xi; Fan, Si-Jie; Hou, Chuan-Bin; Zhao, Jing-Tong; Zhang, Shuai; Li, Zhong-Feng; Han, Hong-Liang; Duan, Chun-Bo; Wang, Guo; Jin, Qiong-Hua; CrystEngComm 26 (2024) 2297–2305; doi:10.1039/D4CE00206G

data_7248358
_publ_section_title
;
 Synthesis and luminescent properties of three excellent yellow emissive
 Cu(i) complexes based on the diphosphine ligand and the diimine ligand
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              2297
_journal_page_last               2305
_journal_paper_doi               10.1039/D4CE00206G
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C82 H64 Br2 Cu2 N2 O2 P4, 4(C H2 Cl2)'
_chemical_formula_sum            'C86 H72 Br2 Cl8 Cu2 N2 O2 P4'
_chemical_formula_weight         1859.83
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-10-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-11-09 deposited with the CCDC.	2024-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                101.2510(10)
_cell_angle_beta                 104.3770(10)
_cell_angle_gamma                105.0070(10)
_cell_formula_units_Z            1
_cell_length_a                   9.69430(10)
_cell_length_b                   13.05540(10)
_cell_length_c                   18.6809(2)
_cell_measurement_reflns_used    16645
_cell_measurement_temperature    293
_cell_measurement_theta_max      74.2670
_cell_measurement_theta_min      4.9620
_cell_volume                     2125.44(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -89.00  13.00   0.50    1.00    --    0.00 -19.00  90.00  204
  2  \w    -28.00  89.00   0.50    1.00    --    0.00  77.00 -30.00  234
  3  \w    -28.00  89.00   0.50    1.00    --    0.00  77.00 120.00  234
  4  \w     31.00  89.00   0.50    1.00    --    0.00  19.00-120.00  116
  5  \w     88.00 116.00   0.50    1.00    --   94.00 -82.00 -30.00   56
  6  \w      5.00  40.00   0.50    1.00    --   94.00 -82.00 -30.00   70
  7  \w      5.00 116.00   0.50    1.00    --   94.00 -61.00 -90.00  222
  8  \w     76.00 102.00   0.50    1.00    --   94.00 -82.00-150.00   52
  9  \w     75.00 169.00   0.50    1.00    --   94.00  52.00  22.57  188
 10  \w     27.00 117.00   0.50    1.00    --   94.00 -82.00  60.00  180
 11  \w    108.00 161.00   0.50    1.00    --   94.00  45.00 120.00  106
 12  \w     46.00 107.00   0.50    1.00    --   94.00 -30.00  30.00  122
 13  \w      7.00 105.00   0.50    1.00    --   94.00 -82.00-180.00  196
 14  \w      5.00 112.00   0.50    1.00    --   94.00 -82.00 -90.00  214
 15  \w      5.00  87.00   0.50    1.00    --   94.00 -61.00-180.00  164
 16  \w     90.00 116.00   0.50    1.00    --   94.00  30.00 120.00   52
 17  \w    142.00 182.00   0.50    1.00    --   94.00  30.00 120.00   80
 18  \w     83.00 108.00   0.50    1.00    --   94.00 -30.00 -60.00   50
 19  \w      9.00 116.00   0.50    1.00    --   94.00 -61.00  60.00  214
 20  \w     71.00  97.00   0.50    1.00    --   94.00 -82.00 120.00   52
 21  \w     96.00 177.00   0.50    1.00    --   94.00  45.00   0.00  162
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0683939000
_diffrn_orient_matrix_UB_12      0.1264322000
_diffrn_orient_matrix_UB_13      0.0199943000
_diffrn_orient_matrix_UB_21      0.0131923000
_diffrn_orient_matrix_UB_22      0.0087988000
_diffrn_orient_matrix_UB_23      0.0850359000
_diffrn_orient_matrix_UB_31      0.1587703000
_diffrn_orient_matrix_UB_32      -0.0102695000
_diffrn_orient_matrix_UB_33      0.0148427000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24662
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.553
_diffrn_reflns_theta_min         4.822
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.115
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_description       block
_exptl_crystal_F_000             942
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.467
_refine_diff_density_min         -1.479
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         8412
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1162P)^2^+1.8719P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1748
_refine_ls_wR_factor_ref         0.1779
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7679
_reflns_number_total             8412
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00206g12.cif
_cod_data_source_block           lzx-147
_cod_depositor_comments
'Adding full bibliography for 7248357--7248359.cif.'
_cod_database_code               7248358
_shelxl_version_number           2013-2
_chemical_oxdiff_formula         'C H N O P Cu Br Cl '
_shelx_estimated_absorpt_t_max   0.386
_shelx_estimated_absorpt_t_min   0.240
_reflns_odcompleteness_completeness 99.61
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C42(H42A,H42B), C43(H43A,H43B)
2.b Aromatic/amide H refined with riding coordinates:
 C41(H41), C38(H38), C40(H40), C37(H37), C30(H30), C14(H14), C12(H12), C6(H6),
 C23(H23), C2(H2), C36(H36), C17(H17), C8(H8), C20(H20), C5(H5), C22(H22),
 C29(H29), C3(H3), C4(H4), C32(H32), C21(H21), C9(H9), C10(H10), C16(H16),
 C11(H11), C15(H15), C28(H28), C26(H26), C35(H35), C34(H34), C27(H27), C33(H33)
;
_shelx_res_checksum              16183
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.785
_oxdiff_exptl_absorpt_empirical_full_min 0.553