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_7245712
_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         'I, C43 H36 Cu N4 P2'
_chemical_formula_sum            'C43 H36 Cu I N4 P2'
_chemical_formula_weight         861.14
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2020-10-29
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2021-06-20 deposited with the CCDC.	2022-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.8280(10)
_cell_angle_beta                 105.2860(10)
_cell_angle_gamma                90.7100(10)
_cell_formula_units_Z            2
_cell_length_a                   11.4117(2)
_cell_length_b                   12.5516(2)
_cell_length_c                   13.6513(2)
_cell_measurement_reflns_used    17965
_cell_measurement_temperature    106(9)
_cell_measurement_theta_max      74.4250
_cell_measurement_theta_min      4.0230
_cell_volume                     1885.71(5)
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      106(9)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.961
_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    0.50    --    0.00 -37.00-120.00  204
  2  \w    -89.00  13.00   0.50    0.50    --    0.00 -37.00 -60.00  204
  3  \w    -89.00  13.00   0.50    0.50    --    0.00 -37.00 -30.00  204
  4  \w     -9.00  89.00   0.50    0.50    --    0.00  19.00-120.00  196
  5  \w    -60.00   7.00   0.50    0.50    --    0.00 -19.00 120.00  134
  6  \w    -36.00 -11.00   0.50    0.50    --    0.00 -19.00  30.00   50
  7  \w     38.00 123.00   0.50    0.50    --   94.00 -82.00-150.00  170
  8  \w      5.00  75.00   0.50    0.50    --   94.00 -15.00 -60.00  140
  9  \w      9.00  56.00   0.50    0.50    --   94.00 -45.00 -60.00   94
 10  \w     47.00 113.00   0.50    0.50    --   94.00 -82.00   0.00  132
 11  \w     80.00 106.00   0.50    0.50    --   94.00 -82.00 -90.00   52
 12  \w      7.00 108.00   0.50    0.50    --   94.00 -61.00 120.00  202
 13  \w     23.00 112.00   0.50    0.50    --   94.00 -61.00-150.00  178
 14  \w     74.00 100.00   0.50    0.50    --   94.00 -82.00-180.00   52
 15  \w     88.00 114.00   0.50    0.50    --   94.00 -82.00  30.00   52
 16  \w     74.00 102.00   0.50    0.50    --   94.00 -15.00-180.00   56
 17  \w    101.00 165.00   0.50    0.50    --   94.00  15.00 -60.00  128
 18  \w     71.00  99.00   0.50    0.50    --   94.00 -15.00  30.00   56
 19  \w     28.00 113.00   0.50    0.50    --   94.00 -61.00   0.00  170
 20  \w      5.00  48.00   0.50    0.50    --   94.00 -15.00  30.00   86
 21  \w      6.00  69.00   0.50    0.50    --   94.00 -15.00-180.00  126
 22  \w     89.00 165.00   0.50    0.50    --   94.00  15.00-150.00  152
 23  \w     73.00 108.00   0.50    0.50    --   94.00  61.00   0.00   70
 24  \w     49.00 122.00   0.50    0.50    --   94.00 -82.00 120.00  146
 25  \w      9.00  35.00   0.50    0.50    --   94.00 -82.00 120.00   52
;
_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      0.1033330000
_diffrn_orient_matrix_UB_12      -0.0281338000
_diffrn_orient_matrix_UB_13      -0.0486714000
_diffrn_orient_matrix_UB_21      0.0210171000
_diffrn_orient_matrix_UB_22      -0.1041969000
_diffrn_orient_matrix_UB_23      0.0599679000
_diffrn_orient_matrix_UB_31      -0.0920434000
_diffrn_orient_matrix_UB_32      -0.0585111000
_diffrn_orient_matrix_UB_33      -0.0878982000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21810
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.713
_diffrn_reflns_theta_min         4.016
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.327
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27480
_exptl_absorpt_correction_type   psi-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    1.517
_exptl_crystal_description       block
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.101
_refine_diff_density_min         -2.077
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7438
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0777P)^2^+0.2704P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1078
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7284
_reflns_number_total             7438
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01177h2.cif
_cod_data_source_block           szz-195
_cod_database_code               7245712
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Cu1 C1 H1 O1 N1 P1 O1 Cl1 I1'
_reflns_odcompleteness_completeness 99.70
_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:
 C31(H31A,H31B), C25(H25A,H25B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C43(H43), C42(H42), C6(H6), C1(H1), C37(H37), C33(H33),
 C24(H24), C5(H5), C39(H39), C9(H9), C23(H23), C10(H10), C40(H40), C35(H35),
 C17(H17), C27(H27), C34(H34), C21(H21), C36(H36), C41(H41), C22(H22), C13(H13),
  C20(H20), C3(H3), C30(H30), C15(H15), C16(H16), C28(H28), C14(H14), C29(H29)
;
_shelx_res_checksum              19986
_shelx_hkl_checksum              12528
_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 1.782
_oxdiff_exptl_absorpt_empirical_full_min 0.521