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_7248357
_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 Cu2 I2 N2 O2 P4, 4(C H2 Cl2)'
_chemical_formula_sum            'C86 H72 Cl8 Cu2 I2 N2 O2 P4'
_chemical_formula_weight         1953.81
_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                102.042(7)
_cell_angle_beta                 104.779(6)
_cell_angle_gamma                105.238(9)
_cell_formula_units_Z            1
_cell_length_a                   9.7815(8)
_cell_length_b                   13.1368(15)
_cell_length_c                   18.8649(2)
_cell_measurement_reflns_used    8285
_cell_measurement_temperature    293
_cell_measurement_theta_max      74.0640
_cell_measurement_theta_min      4.9310
_cell_volume                     2160.5(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 0.927
_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    -15.00  89.00   0.50    1.00    --    0.00  37.00 150.00  208
  2  \w    -89.00 -45.00   0.50    1.00    --    0.00 -77.00-180.00   88
  3  \w    -37.00  -8.00   0.50    1.00    --    0.00 -77.00-180.00   58
  4  \w    -29.00  10.00   0.50    1.00    --    0.00 -37.00 -90.00   78
  5  \w    -41.00  13.00   0.50    1.00    --    0.00 -37.00-150.00  108
  6  \w    -79.00 -53.00   0.50    1.00    --    0.00 -37.00 -90.00   52
  7  \w    -88.00 -44.00   0.50    1.00    --    0.00 -37.00-150.00   88
  8  \w     74.00 107.00   0.50    1.00    --   94.00 -15.00 150.00   66
  9  \w      8.00  35.00   0.50    1.00    --   94.00 -82.00 -90.00   54
 10  \w     19.00  58.00   0.50    1.00    --   94.00 -15.00 150.00   78
 11  \w     61.00 124.00   0.50    1.00    --   94.00 -82.00 -90.00  126
 12  \w     86.00 183.00   0.50    1.00    --   94.00  15.00 -30.00  194
 13  \w     99.00 124.00   0.50    1.00    --   94.00 -82.00  60.00   50
 14  \w      5.00 105.00   0.50    1.00    --   94.00 -15.00 -30.00  200
 15  \w     53.00 123.00   0.50    1.00    --   94.00 -82.00   0.00  140
 16  \w     65.00 110.00   0.50    1.00    --   94.00  82.00  30.00   90
 17  \w      5.00  32.00   0.50    1.00    --   94.00 -82.00   0.00   54
 18  \w     21.00  72.00   0.50    1.00    --   94.00 -30.00 -90.00  102
 19  \w     67.00 105.00   0.50    1.00    --   94.00 -82.00-150.00   76
 20  \w     48.00  77.00   0.50    1.00    --   94.00 -77.00  60.00   58
 21  \w     83.00 122.00   0.50    1.00    --   94.00  23.00-102.00   78
 22  \w    127.00 183.00   0.50    1.00    --   94.00  23.00-102.00  112
 23  \w     24.00  50.00   0.50    1.00    --   94.00 -61.00 150.00   52
 24  \w     87.00 116.00   0.50    1.00    --   94.00 -61.00 150.00   58
 25  \w     98.00 124.00   0.50    1.00    --   94.00 -82.00  30.00   52
 26  \w      6.00  44.00   0.50    1.00    --   94.00 -77.00  60.00   76
 27  \w     22.00 124.00   0.50    1.00    --   94.00 -82.00 120.00  204
 28  \w     28.00 116.00   0.50    1.00    --   94.00 -61.00 -90.00  176
 29  \w     21.00 116.00   0.50    1.00    --   94.00 -61.00 120.00  190
;
_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      0.0356755000
_diffrn_orient_matrix_UB_12      0.1068740000
_diffrn_orient_matrix_UB_13      -0.0235887000
_diffrn_orient_matrix_UB_21      0.1554049000
_diffrn_orient_matrix_UB_22      -0.0067182000
_diffrn_orient_matrix_UB_23      0.0011583000
_diffrn_orient_matrix_UB_31      -0.0666705000
_diffrn_orient_matrix_UB_32      -0.0686964000
_diffrn_orient_matrix_UB_33      -0.0851917000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25842
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.938
_diffrn_reflns_theta_min         3.780
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.559
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49117
_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    1.502
_exptl_crystal_description       block
_exptl_crystal_F_000             978
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.103
_refine_diff_density_min         -1.058
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         8560
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0434
_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^)+(0.0816P)^2^+0.9613P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1265
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8059
_reflns_number_total             8560
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00206g12.cif
_cod_data_source_block           lzx-146
_cod_depositor_comments
'Adding full bibliography for 7248357--7248359.cif.'
_cod_original_cell_volume        2160.5(3)
_cod_database_code               7248357
_shelxl_version_number           2013-2
_chemical_oxdiff_formula         'C H N O Cu Cl P I'
_shelx_estimated_absorpt_t_max   0.199
_shelx_estimated_absorpt_t_min   0.130
_reflns_odcompleteness_completeness 99.62
_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:
 C37(H37A,H37B), C38(H38A,H38B)
2.b Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00I(H00I), C00L(H00L), C00M(H00M), C32(H32), C23(H23), C36(H36),
 C26(H26), C14(H14), C12(H12), C2(H2), C30(H30), C27(H27), C28(H28), C11(H11),
 C17(H17), C4(H4), C3(H3), C35(H35), C6(H6), C10(H10), C20(H20), C29(H29),
 C33(H33), C8(H8), C15(H15), C5(H5), C34(H34), C16(H16), C21(H21), C22(H22),
 C9(H9)
;
_shelx_res_checksum              13321
_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 1.504
_oxdiff_exptl_absorpt_empirical_full_min 0.750