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_7245715
_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         'C45 H36 Cu N6 P2, C N S'
_chemical_formula_sum            'C46 H36 Cu N7 P2 S'
_chemical_formula_weight         844.36
_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             2017-06-16
_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                92.8536(6)
_cell_angle_beta                 97.8598(7)
_cell_angle_gamma                112.2880(9)
_cell_formula_units_Z            2
_cell_length_a                   9.85352(9)
_cell_length_b                   12.59230(11)
_cell_length_c                   18.04231(13)
_cell_measurement_reflns_used    16611
_cell_measurement_temperature    297.30(10)
_cell_measurement_theta_max      73.4730
_cell_measurement_theta_min      3.8450
_cell_volume                     2039.29(3)
_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      air
_diffrn_ambient_temperature      297.30(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  22.00   0.50    0.50    --    0.00 -57.00 -30.00  222
  2  \w    -89.00  17.00   0.50    0.50    --    0.00 -37.00-120.00  212
  3  \w    -89.00  17.00   0.50    0.50    --    0.00 -37.00   0.00  212
  4  \w    -17.00  89.00   0.50    0.50    --    0.00  37.00-150.00  212
  5  \w    -83.00 -50.00   0.50    0.50    --    0.00 -19.00 120.00   66
  6  \w    125.00 153.00   0.50    0.50    --   94.60  45.00 -60.00   56
  7  \w     23.00 117.00   0.50    0.50    --   94.60 -61.00 -60.00  188
  8  \w     69.00  97.00   0.50    0.50    --   94.60 -82.00-150.00   56
  9  \w     76.00 106.00   0.50    0.50    --   94.60  45.00 -60.00   60
 10  \w      5.00 117.00   0.50    0.50    --   94.60 -61.00  90.00  224
 11  \w     91.00 117.00   0.50    0.50    --   94.60 -82.00 150.00   52
 12  \w     66.00  92.00   0.50    0.50    --   94.60  78.00  72.51   52
 13  \w     17.00  43.00   0.50    0.50    --   94.60 -82.00-150.00   52
 14  \w     57.00 103.00   0.50    0.50    --   94.60 -82.00  30.00   92
 15  \w     28.00 126.00   0.50    0.50    --   94.60 -82.00  90.00  196
 16  \w      6.00 112.00   0.50    0.50    --   94.60 -15.00 -60.00  212
 17  \w    107.00 133.00   0.50    0.50    --   94.60  78.00  72.51   52
 18  \w     78.00 184.00   0.50    0.50    --   94.60  30.00 -90.00  212
 19  \w     22.00  74.00   0.50    0.50    --   94.60 -82.00-120.00  104
 20  \w     82.00 108.00   0.50    0.50    --   94.60 -82.00-120.00   52
 21  \w      5.00 126.00   0.50    0.50    --   94.60 -82.00 -60.00  242
 22  \w     53.00 120.00   0.50    0.50    --   94.60 -82.00-180.00  134
 23  \w     71.00 184.00   0.50    0.50    --   94.60  15.00-150.00  226
;
_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      -0.1006488000
_diffrn_orient_matrix_UB_12      0.0585425000
_diffrn_orient_matrix_UB_13      -0.0359193000
_diffrn_orient_matrix_UB_21      -0.0957302000
_diffrn_orient_matrix_UB_22      -0.0344935000
_diffrn_orient_matrix_UB_23      0.0623786000
_diffrn_orient_matrix_UB_31      0.1004483000
_diffrn_orient_matrix_UB_32      0.1143798000
_diffrn_orient_matrix_UB_33      0.0483833000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22197
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        66.595
_diffrn_reflns_theta_max         66.595
_diffrn_reflns_theta_min         3.817
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.312
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35493
_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 orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         7166
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0437
_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^)+(0.0780P)^2^+0.6400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1216
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6578
_reflns_number_total             7166
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01177h2.cif
_cod_data_source_block           zn-311
_cod_database_code               7245715
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'Cu1 S1 C1 H1 N1 P1'
_reflns_odcompleteness_completeness 99.56
_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:
 C20(H20A,H20B), C33(H33A,H33B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C10(H10), C8(H8), C39(H39), C3(H3), C9(H9), C41(H41), C2(H2),
 C15(H15), C45(H45), C32(H32), C35(H35), C42(H42), C22(H22), C14(H14), C37(H37),
  C18(H18), C43(H43), C28(H28), C16(H16), C26(H26), C44(H44), C36(H36),
 C38(H38), C17(H17), C13(H13), C31(H31), C25(H25), C23(H23), C24(H24), C29(H29),
  C30(H30)
;
_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 2.097
_oxdiff_exptl_absorpt_empirical_full_min 0.599