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_7245714
_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, C N S'
_chemical_formula_sum            'C44 H36 Cu N5 P2 S'
_chemical_formula_weight         792.32
_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             2017-07-21
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2021-06-20 deposited with the CCDC.	2022-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                84.5814(9)
_cell_angle_beta                 72.0161(10)
_cell_angle_gamma                86.2523(9)
_cell_formula_units_Z            2
_cell_length_a                   11.25791(12)
_cell_length_b                   12.89731(14)
_cell_length_c                   14.11533(15)
_cell_measurement_reflns_used    15651
_cell_measurement_temperature    132.99(10)
_cell_measurement_theta_max      73.5260
_cell_measurement_theta_min      4.5710
_cell_volume                     1939.24(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)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      132.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.964
_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    -17.00  89.00   0.50    0.50    --    0.00  37.00 -30.00  212
  2  \w    -89.00  22.00   0.50    0.50    --    0.00 -57.00 120.00  222
  3  \w    -83.00  15.00   0.50    0.50    --    0.00 -37.00 120.00  196
  4  \w      4.00  83.00   0.50    0.50    --    0.00  19.00   0.00  158
  5  \w    -82.00 -34.00   0.50    0.50    --    0.00 -19.00-120.00   96
  6  \w    -32.00  21.00   0.50    0.50    --    0.00 -57.00  30.00  106
  7  \w    -87.00 -37.00   0.50    0.50    --    0.00 -57.00  30.00  100
  8  \w     34.00  89.00   0.50    0.50    --   94.60 -45.00-180.00  110
  9  \w     80.00 106.00   0.50    0.50    --   94.60  30.00 -30.00   52
 10  \w     52.00 122.00   0.50    0.50    --   94.60 -82.00   0.00  140
 11  \w    133.00 184.00   0.50    0.50    --   94.60  30.00 -30.00  102
 12  \w     16.00 126.00   0.50    0.50    --   94.60 -82.00 -90.00  220
 13  \w     71.00  97.00   0.50    0.50    --   94.60  64.00 156.61   52
 14  \w      5.00 111.00   0.50    0.50    --   94.60 -30.00   0.00  212
 15  \w     90.00 120.00   0.50    0.50    --   94.60 -82.00  60.00   60
 16  \w      5.00  31.00   0.50    0.50    --   94.60 -82.00  60.00   52
 17  \w     15.00  41.00   0.50    0.50    --   94.60 -82.00   0.00   52
 18  \w     88.00 126.00   0.50    0.50    --   94.60 -82.00-150.00   76
 19  \w     56.00 126.00   0.50    0.50    --   94.60 -82.00 120.00  140
 20  \w     32.00  58.00   0.50    0.50    --   94.60 -82.00  30.00   52
 21  \w     83.00 125.00   0.50    0.50    --   94.60 -82.00  30.00   84
 22  \w     19.00  70.00   0.50    0.50    --   94.60 -82.00-150.00  102
 23  \w    129.00 181.00   0.50    0.50    --   94.60  64.00 156.61  104
 24  \w     76.00 184.00   0.50    0.50    --   94.60  15.00 120.00  216
 25  \w     10.00  85.00   0.50    0.50    --   94.60 -30.00 -90.00  150
 26  \w     85.00 122.00   0.50    0.50    --   94.60 -77.00-180.00   74
 27  \w     85.00 118.00   0.50    0.50    --   94.60 -61.00 -30.00   66
 28  \w      5.00  57.00   0.50    0.50    --   94.60 -77.00-180.00  104
;
_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      -0.0465509000
_diffrn_orient_matrix_UB_12      -0.0705622000
_diffrn_orient_matrix_UB_13      0.0973735000
_diffrn_orient_matrix_UB_21      -0.0404089000
_diffrn_orient_matrix_UB_22      -0.0799710000
_diffrn_orient_matrix_UB_23      -0.0573781000
_diffrn_orient_matrix_UB_31      0.1301133000
_diffrn_orient_matrix_UB_32      -0.0551628000
_diffrn_orient_matrix_UB_33      -0.0217757000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23042
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.803
_diffrn_reflns_theta_min         4.132
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.377
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64837
_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 yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_description       block
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         7554
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.6330P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.0974
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6930
_reflns_number_total             7554
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01177h2.cif
_cod_data_source_block           20171208-3
_cod_database_code               7245714
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C20 H20 N8 P2 Cu1 S1'
_reflns_odcompleteness_completeness 99.61
_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:
 C18(H18A,H18B), C31(H31A,H31B)
2.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C37(H37), C26(H26), C11(H11), C2(H2), C13(H13), C1(H1), C28(H28),
 C21(H21), C20(H20), C30(H30), C29(H29), C43(H43), C16(H16), C35(H35), C15(H15),
  C14(H14), C12(H12), C10(H10), C3(H3), C41(H41), C42(H42), C36(H36), C24(H24),
 C9(H9), C40(H40), C39(H39), C33(H33), C23(H23), C22(H22), C8(H8), C34(H34)
;
_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 2.435
_oxdiff_exptl_absorpt_empirical_full_min 0.552