A series of luminescent Cu(i) complexes based on the diphosphine ligand and diimine ligand: weak intermolecular interactions, terahertz spectroscopy and photoproperties
Li, Zi-Xi; Kuang, Xiao-Nan; Wang, Guo; Zhu, Ning; Sun, Zhen-Zhou; Han, Hong-Liang; Yang, Yu-Ping; Li, Zhong-Feng; Xin, Xiu-Lan; Jin, Qiong-Hua; Ren, Zhi-Gang; CrystEngComm 23 (2021) 8323–8333; doi:10.1039/D1CE01132D

data_7243753
_publ_section_title
;
 A series of luminescent Cu(i) complexes based on the diphosphine ligand
 and diimine ligand: weak intermolecular interactions, terahertz
 spectroscopy and photoproperties
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              8323
_journal_page_last               8333
_journal_paper_doi               10.1039/D1CE01132D
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C55 H44 Cu N4 P2, C F3 O3 S'
_chemical_formula_sum            'C56 H44 Cu F3 N4 O3 P2 S'
_chemical_formula_weight         1035.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-07-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-08-17 deposited with the CCDC.	2021-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.218(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.7280(4)
_cell_length_b                   13.5055(2)
_cell_length_c                   24.0316(6)
_cell_measurement_reflns_used    7358
_cell_measurement_temperature    104.9
_cell_measurement_theta_max      29.3627
_cell_measurement_theta_min      2.9971
_cell_volume                     4848.8(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      104.9
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.852
_diffrn_measurement_details
;
  1 omega    4.00   29.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -15.9711 -114.0000    8.0000 25

  2 omega  -46.00   39.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -       21.2836  -37.0000  150.0000 85

  3 omega   27.00   68.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -       21.2836 -114.0000   80.0000 41

  4 omega  -17.00   90.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -       21.2836    0.0000    0.0000 107

  5 omega   15.00   41.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -       21.2836   37.0000  120.0000 26
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0272709000
_diffrn_orient_matrix_UB_12      -0.0085033000
_diffrn_orient_matrix_UB_13      -0.0180961000
_diffrn_orient_matrix_UB_21      -0.0350814000
_diffrn_orient_matrix_UB_22      0.0167498000
_diffrn_orient_matrix_UB_23      -0.0247069000
_diffrn_orient_matrix_UB_31      0.0167356000
_diffrn_orient_matrix_UB_32      0.0490344000
_diffrn_orient_matrix_UB_33      0.0053032000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.852
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            27678
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.428
_diffrn_reflns_theta_min         3.003
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.622
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85367
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_description       block
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         11435
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0344P)^2^+4.1631P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0971
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9248
_reflns_number_total             11435
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01132d2.cif
_cod_data_source_block           exp_4329
_cod_depositor_comments
'Adding full bibliography for 7243753--7243757.cif.'
_cod_database_code               7243753
_shelxl_version_number           2013-2
_shelx_estimated_absorpt_t_max   0.860
_shelx_estimated_absorpt_t_min   0.789
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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:
 C1(H1), C32(H32), C8(H8), C12(H12), C9(H9), C48(H48), C2(H2), C11(H11),
 C40(H40), C42(H42), C20(H20), C41(H41), C22(H22), C43(H43), C14(H14), C51(H51),
  C53(H53), C15(H15), C44(H44), C24(H24), C36(H36), C52(H52), C18(H18),
 C47(H47), C16(H16), C21(H21), C55(H55), C33(H33), C26(H26), C45(H45), C46(H46),
  C23(H23), C30(H30), C17(H17), C27(H27), C28(H28), C54(H54), C29(H29),
 C34(H34), C35(H35)
;
_shelx_res_checksum              71488
_shelx_hkl_checksum              42676
_olex2_submission_special_instructions 'No special instructions were received'