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_7245710
_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         'Br, C43 H36 Cu N4 P2'
_chemical_formula_sum            'C43 H36 Br Cu N4 P2'
_chemical_formula_weight         814.15
_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             2017-11-18
_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                89.5485(16)
_cell_angle_beta                 75.1425(17)
_cell_angle_gamma                88.0660(16)
_cell_formula_units_Z            2
_cell_length_a                   11.2631(2)
_cell_length_b                   12.6103(3)
_cell_length_c                   13.5574(3)
_cell_measurement_reflns_used    17225
_cell_measurement_temperature    172.99(10)
_cell_measurement_theta_max      74.1940
_cell_measurement_theta_min      4.5610
_cell_volume                     1860.13(7)
_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      172.99(10)
_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   9.00   0.50    0.50    --    0.00 -19.00 -30.00  196
  2  \w    -89.00  29.00   0.50    0.50    --    0.00 -82.00  90.00  236
  3  \w     39.00  74.00   0.50    0.50    --    0.00  37.00  90.00   70
  4  \w      5.00  84.00   0.50    0.50    --    0.00  37.00 -60.00  158
  5  \w     -7.00  23.00   0.50    0.50    --    0.00  19.00-120.00   60
  6  \w     53.00  80.00   0.50    0.50    --   94.00 -77.00  30.00   54
  7  \w    133.00 183.00   0.50    0.50    --   94.00  43.00 -73.16  100
  8  \w      5.00  72.00   0.50    0.50    --   94.00 -15.00   0.00  134
  9  \w     32.00  90.00   0.50    0.50    --   94.00 -61.00  90.00  116
 10  \w     84.00 117.00   0.50    0.50    --   94.00 -82.00-120.00   66
 11  \w      6.00  35.00   0.50    0.50    --   94.00 -77.00  30.00   58
 12  \w     97.00 122.00   0.50    0.50    --   94.00 -82.00 -90.00   50
 13  \w     52.00 105.00   0.50    0.50    --   94.00 -61.00-120.00  106
 14  \w      5.00 106.00   0.50    0.50    --   94.00 -61.00-180.00  202
 15  \w      5.00 123.00   0.50    0.50    --   94.00 -82.00-180.00  236
 16  \w     86.00 177.00   0.50    0.50    --   94.00  15.00 -90.00  182
 17  \w      7.00  33.00   0.50    0.50    --   94.00 -82.00 -90.00   52
 18  \w     44.00  70.00   0.50    0.50    --   94.00 -82.00 -30.00   52
 19  \w     94.00 120.00   0.50    0.50    --   94.00 -82.00 -30.00   52
 20  \w    107.00 182.00   0.50    0.50    --   94.00  77.00 150.00  150
 21  \w      6.00 121.00   0.50    0.50    --   94.00 -82.00  90.00  230
 22  \w      5.00 123.00   0.50    0.50    --   94.00 -82.00   0.00  236
 23  \w      6.00  94.00   0.50    0.50    --   94.00 -15.00-120.00  176
;
_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      -0.0163806000
_diffrn_orient_matrix_UB_12      0.0491298000
_diffrn_orient_matrix_UB_13      -0.1002662000
_diffrn_orient_matrix_UB_21      -0.0502666000
_diffrn_orient_matrix_UB_22      0.1039220000
_diffrn_orient_matrix_UB_23      0.0568109000
_diffrn_orient_matrix_UB_31      0.1313467000
_diffrn_orient_matrix_UB_32      0.0415728000
_diffrn_orient_matrix_UB_33      -0.0232441000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19796
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.594
_diffrn_reflns_theta_max         66.594
_diffrn_reflns_theta_min         4.063
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.184
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25870
_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    1.454
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6551
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0411
_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^)+(0.0710P)^2^+1.0250P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1108
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6263
_reflns_number_total             6551
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01177h2.cif
_cod_data_source_block           szz-34
_cod_database_code               7245710
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'Cu1 C1 H1 N1 P1 Br1'
_reflns_odcompleteness_completeness 99.64
_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:
 C10(H10), C43(H43), C37(H37), C1(H1), C11(H11), C23(H23), C8(H8), C9(H9),
 C3(H3), C16(H16), C24(H24), C2(H2), C12(H12), C39(H39), C36(H36), C20(H20),
 C42(H42), C13(H13), C40(H40), C33(H33), C35(H35), C29(H29), C30(H30), C41(H41),
  C15(H15), C14(H14), C26(H26), C28(H28), C22(H22), C34(H34), C21(H21), C27(H27)
;
_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 2.184
_oxdiff_exptl_absorpt_empirical_full_min 0.434