Study on the luminescence properties of ionic [Cu(N^N)(P^P)]+ complexes: influence of ligands, counteranions and weak interactions
Li, Zi-Xi; Sun, Zhen-Zhou; Wang, Guo; Yang, Wei; Han, Hong-Liang; Yang, Yu-Ping; Li, Zhong-Feng; Dai, Lixiong; Yao, Yi-Shan; Jin, Qiong-Hua; CrystEngComm  (2022) –; doi:10.1039/D2CE01177H

data_7245711
_publ_section_title
;
 Study on the luminescence properties of ionic [Cu(N^N)(P^P)]+ complexes:
 influence of ligands, counteranions and weak interactions
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE01177H
_journal_year                    2022
_chemical_formula_moiety         'C43 H36 Cu N4 P2, Cl'
_chemical_formula_sum            'C43 H36 Cl Cu N4 P2'
_chemical_formula_weight         769.69
_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             2022-05-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-05-25 deposited with the CCDC.	2022-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                88.946(4)
_cell_angle_beta                 75.334(5)
_cell_angle_gamma                87.123(4)
_cell_formula_units_Z            2
_cell_length_a                   11.1563(6)
_cell_length_b                   12.5587(5)
_cell_length_c                   13.4460(8)
_cell_measurement_reflns_used    3766
_cell_measurement_temperature    114.95(10)
_cell_measurement_theta_max      28.0110
_cell_measurement_theta_min      3.6030
_cell_volume                     1820.19(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      114.95(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0971
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details
;
  1 omega    4.00   66.00   1.0000    1.6000
omega____ theta____ kappa____ phi______ frames
    -       16.2414   57.0000  -60.0000 62

  2 omega   35.00   60.00   1.0000    1.6000
omega____ theta____ kappa____ phi______ frames
    -       16.2414  178.0000  120.0000 25

  3 omega  -10.00   83.00   1.0000    1.6000
omega____ theta____ kappa____ phi______ frames
    -       16.2414   77.0000  120.0000 93

  4 omega   28.00   53.00   1.0000    1.6000
omega____ theta____ kappa____ phi______ frames
    -       16.2414  -99.0000    0.0000 25

  5 omega  -33.00   28.00   1.0000    1.6000
omega____ theta____ kappa____ phi______ frames
    -       16.2414  -57.0000 -150.0000 61

  6 omega  -50.00   43.00   1.0000    1.6000
omega____ theta____ kappa____ phi______ frames
    -       16.2414  -77.0000    0.0000 93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0239283000
_diffrn_orient_matrix_UB_12      0.0074060000
_diffrn_orient_matrix_UB_13      0.0433591000
_diffrn_orient_matrix_UB_21      0.0317592000
_diffrn_orient_matrix_UB_22      0.0447167000
_diffrn_orient_matrix_UB_23      -0.0244355000
_diffrn_orient_matrix_UB_31      -0.0524159000
_diffrn_orient_matrix_UB_32      0.0338168000
_diffrn_orient_matrix_UB_33      0.0222788000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13222
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         3.224
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.799
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6974
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0436
_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^)+(0.0347P)^2^+0.3349P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0987
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5626
_reflns_number_total             6974
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01177h2.cif
_cod_data_source_block           exp_7796
_cod_original_cell_volume        1820.20(17)
_cod_database_code               7245711
_shelxl_version_number           2013-2
_shelx_estimated_absorpt_t_max   0.870
_shelx_estimated_absorpt_t_min   0.715
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.07
_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:
 C7(H7A,H7B), C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C3(H3), C16(H16), C43(H43), C4(H4), C41(H41), C37(H37), C31(H31),
 C21(H21), C10(H10), C17(H17), C33(H33), C27(H27), C25(H25), C32(H32), C1(H1),
 C13(H13), C42(H42), C9(H9), C22(H22), C30(H30), C18(H18), C29(H29), C34(H34),
 C19(H19), C11(H11), C12(H12), C23(H23), C2(H2), C38(H38), C24(H24), C28(H28)
;
_shelx_res_checksum              5093
_shelx_hkl_checksum              10338
_olex2_submission_special_instructions 'No special instructions were received'