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_7245713
_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, C45 H36 Cu N6 P2'
_chemical_formula_sum            'C45 H36 Cu I N6 P2'
_chemical_formula_weight         913.18
_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                93.1111(14)
_cell_angle_beta                 95.7313(13)
_cell_angle_gamma                107.2498(17)
_cell_formula_units_Z            2
_cell_length_a                   9.00616(16)
_cell_length_b                   11.8692(2)
_cell_length_c                   20.3177(3)
_cell_measurement_reflns_used    15003
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.6050
_cell_measurement_theta_min      4.6420
_cell_volume                     2055.76(6)
_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_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  60.00  222
  2  \w    -89.00  17.00   0.50    0.50    --    0.00 -37.00-120.00  212
  3  \w    -22.00  89.00   0.50    0.50    --    0.00  57.00  60.00  222
  4  \w    -88.00  18.00   0.50    0.50    --    0.00 -19.00 120.00  212
  5  \w     39.00  88.00   0.50    0.50    --    0.00  37.00  30.00   98
  6  \w     55.00 119.00   0.50    0.50    --   94.60 -82.00-120.00  128
  7  \w     26.00 108.00   0.50    0.50    --   94.60 -30.00-120.00  164
  8  \w     10.00 126.00   0.50    0.50    --   94.60 -82.00 150.00  232
  9  \w     80.00 170.00   0.50    0.50    --   94.60  30.00 -90.00  180
 10  \w      8.00 118.00   0.50    0.50    --   94.60 -82.00  30.00  220
 11  \w    140.00 184.00   0.50    0.50    --   94.60  15.00   0.00   88
 12  \w      5.00 117.00   0.50    0.50    --   94.60 -61.00 150.00  224
 13  \w     53.00  79.00   0.50    0.50    --   94.60 -30.00 -30.00   52
 14  \w     42.00  69.00   0.50    0.50    --   94.60 -82.00 -60.00   54
 15  \w     71.00 127.00   0.50    0.50    --   94.60  15.00   0.00  112
 16  \w    118.00 182.00   0.50    0.50    --   94.60  30.00-120.00  128
 17  \w     84.00 110.00   0.50    0.50    --   94.60 -82.00 -60.00   52
 18  \w     78.00 114.00   0.50    0.50    --   94.60  30.00-120.00   72
 19  \w      9.00 117.00   0.50    0.50    --   94.60 -61.00  30.00  216
 20  \w     81.00 107.00   0.50    0.50    --   94.60 -82.00  60.00   52
 21  \w     89.00 141.00   0.50    0.50    --   94.60  30.00 120.00  104
 22  \w     53.00 110.00   0.50    0.50    --   94.60 -61.00 -90.00  114
 23  \w      5.00  32.00   0.50    0.50    --   94.60 -30.00 -30.00   54
;
_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      -0.0913151000
_diffrn_orient_matrix_UB_12      -0.1214505000
_diffrn_orient_matrix_UB_13      -0.0369196000
_diffrn_orient_matrix_UB_21      0.0858212000
_diffrn_orient_matrix_UB_22      -0.0609107000
_diffrn_orient_matrix_UB_23      0.0491604000
_diffrn_orient_matrix_UB_31      -0.1298427000
_diffrn_orient_matrix_UB_32      -0.0124769000
_diffrn_orient_matrix_UB_33      0.0455294000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22961
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         3.915
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.689
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44384
_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    1.475
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         7232
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0343
_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^)+(0.0500P)^2^+0.3080P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.0956
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6584
_reflns_number_total             7232
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01177h2.cif
_cod_data_source_block           zn-684
_cod_original_cell_volume        2055.77(6)
_cod_database_code               7245713
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'Cu1 I1 C1 H1 N1 P1'
_reflns_odcompleteness_completeness 99.71
_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:
 C33(H33A,H33B), C20(H20A,H20B)
2.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C10(H10), C39(H39), C35(H35), C18(H18), C32(H32), C8(H8), C22(H22),
 C15(H15), C9(H9), C30(H30), C3(H3), C38(H38), C16(H16), C25(H25), C28(H28),
 C17(H17), C1(H1), C37(H37), C31(H31), C36(H36), C29(H29), C24(H24), C2(H2),
 C43(H43), C41(H41), C45(H45), C23(H23), C13(H13), C14(H14), C44(H44), C42(H42)
;
_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 1.622
_oxdiff_exptl_absorpt_empirical_full_min 0.701