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_7243755
_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 H43 Cu N4 P2, Cl O4'
_chemical_formula_sum            'C55 H44 Cl Cu N4 O4 P2'
_chemical_formula_weight         985.87
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-06-06
_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                 107.221(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.0954(6)
_cell_length_b                   13.4388(4)
_cell_length_c                   23.1216(9)
_cell_measurement_reflns_used    16067
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      73.3960
_cell_measurement_theta_min      4.1730
_cell_volume                     4777.1(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.22a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.22a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.22a (Rigaku OD, 2015)'
_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_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 1.000
_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     48.00  87.00   0.50    0.50    --    0.00  19.00-180.00   78
  2  \w    -41.00  17.00   0.50    0.50    --    0.00 -37.00-180.00  116
  3  \w    -86.00 -59.00   0.50    0.50    --    0.00 -37.00-180.00   54
  4  \w    -13.00  12.00   0.50    0.50    --    0.00  19.00-180.00   50
  5  \w    -89.00  -3.00   0.50    0.50    --    0.00 -82.00 -60.00  172
  6  \w     67.00  93.00   0.50    0.50    --   94.60 -77.00-180.00   52
  7  \w     28.00 106.00   0.50    0.50    --   94.60 -45.00   0.00  156
  8  \w     80.00 184.00   0.50    0.50    --   94.60  30.00 150.00  208
  9  \w     87.00 120.00   0.50    0.50    --   94.60  30.00-180.00   66
 10  \w     50.00 103.00   0.50    0.50    --   94.60 -45.00 150.00  106
 11  \w    127.00 180.00   0.50    0.50    --   94.60  30.00-180.00  106
 12  \w     53.00 117.00   0.50    0.50    --   94.60 -61.00-180.00  128
 13  \w      6.00  72.00   0.50    0.50    --   94.60 -61.00 -90.00  132
 14  \w     46.00 124.00   0.50    0.50    --   94.60 -77.00  60.00  156
 15  \w      6.00  87.00   0.50    0.50    --   94.60 -30.00 150.00  162
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: 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      0.0592025000
_diffrn_orient_matrix_UB_12      -0.0325382000
_diffrn_orient_matrix_UB_13      -0.0381525000
_diffrn_orient_matrix_UB_21      -0.0803782000
_diffrn_orient_matrix_UB_22      -0.0345564000
_diffrn_orient_matrix_UB_23      -0.0508542000
_diffrn_orient_matrix_UB_31      -0.0082194000
_diffrn_orient_matrix_UB_32      0.1043686000
_diffrn_orient_matrix_UB_33      -0.0287184000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0908
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27734
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.584
_diffrn_reflns_theta_min         3.850
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.206
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.22a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_description       block
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.260
_refine_diff_density_min         -1.169
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         8424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0727
_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^)+(0.1682P)^2^+0.7396P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2205
_refine_ls_wR_factor_ref         0.2279
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7242
_reflns_number_total             8424
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01132d2.cif
_cod_data_source_block           zn-547
_cod_depositor_comments
'Adding full bibliography for 7243753--7243757.cif.'
_cod_database_code               7243755
_shelxl_version_number           2013-2
_chemical_oxdiff_formula         'Cu1 C1 H1 N1 P1 Cl1 O1'
_reflns_odcompleteness_completeness 99.92
_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:
 C30(H30A,H30B), C43(H43A,H43B)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C42(H42), C12(H12), C1(H1), C9(H9), C15(H15), C11(H11), C2(H2),
 C10(H10), C51(H51), C18(H18), C20(H20), C41(H41), C38(H38), C32(H32), C24(H24),
  C55(H55), C47(H47), C16(H16), C49(H49), C52(H52), C48(H48), C45(H45),
 C34(H34), C36(H36), C17(H17), C27(H27), C53(H53), C26(H26), C33(H33), C22(H22),
  C23(H23), C39(H39), C40(H40), C35(H35), C25(H25), C21(H21), C54(H54), C46(H46)
;
_shelx_res_checksum              2744
_shelx_hkl_checksum              68040
_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 3.582
_oxdiff_exptl_absorpt_empirical_full_min 0.335