Efficiently luminescent mononuclear copper iodide complexes with sterically hindered iminephosphine chelating ligands
Zhang, Bin; Zhang, Jie; Sun, Ahui; Liu, Chunmei; Gu, Mengsi; Chen, Yahui; Wei, Bin; Du, Chenxia; New Journal of Chemistry 45 (2021) 8763–8768; doi:10.1039/D1NJ00622C

data_7060558
_publ_section_title
;
 Efficiently luminescent mononuclear copper iodide complexes with
 sterically hindered iminephosphine chelating ligands
;
_journal_issue                   19
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8763
_journal_page_last               8768
_journal_paper_doi               10.1039/D1NJ00622C
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C49 H38 Cu I N2 P2'
_chemical_formula_sum            'C49 H38 Cu I N2 P2'
_chemical_formula_weight         907.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2021-01-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-01-21 deposited with the CCDC.	2021-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.1031(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.6455(2)
_cell_length_b                   10.80964(12)
_cell_length_c                   21.9761(3)
_cell_measurement_reflns_used    7809
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.8930
_cell_measurement_theta_min      4.7890
_cell_volume                     4159.58(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details
;
  1 omega  -98.00   -6.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -77.0000  -30.0000 92

  2 omega  -51.00   32.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   77.0000   90.0000 83

  3 omega  -70.00  -45.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  178.0000  -60.0000 25

  4 omega  -52.00  -25.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   57.0000   90.0000 27

  5 omega   10.00   35.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   19.0000    0.0000 25

  6 omega  -17.00   23.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -37.0000 -180.0000 40

  7 omega   22.00   51.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -57.0000  120.0000 29

  8 omega  -31.00    3.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -57.0000  120.0000 34

  9 omega   21.00   49.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   57.0000   30.0000 28

 10 omega   62.00   88.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000 -150.0000 26

 11 omega   80.00  110.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000  -30.0000 30

 12 omega   72.00  105.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000    0.0000 33

 13 omega   50.00   91.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   19.0000    0.0000 41

 14 omega   39.00   90.00   1.0000    9.3350
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -60.0000 51

 15 omega   74.00   99.00   1.0000    9.3350
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   30.0000 25

 16 omega   56.00   82.00   1.0000    9.3350
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -150.0000 26

 17 omega   45.00   71.00   1.0000    9.3350
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000    0.0000 26

 18 omega   81.00  177.00   1.0000    9.3350
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   90.0000 96

 19 omega   38.00   99.00   1.0000    9.3350
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000    0.0000 61

 20 omega   41.00  137.00   1.0000    9.3350
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  -60.0000 96

 21 omega   42.00   94.00   1.0000    9.3350
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   90.0000 52

 22 omega   66.00   98.00   1.0000    9.3350
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  120.0000 32

 23 omega   61.00  145.00   1.0000    9.3350
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000  -30.0000 84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0193563000
_diffrn_orient_matrix_UB_12      -0.1308348000
_diffrn_orient_matrix_UB_13      -0.0250800000
_diffrn_orient_matrix_UB_21      -0.0516198000
_diffrn_orient_matrix_UB_22      -0.0208085000
_diffrn_orient_matrix_UB_23      0.0507267000
_diffrn_orient_matrix_UB_31      -0.0685366000
_diffrn_orient_matrix_UB_32      0.0525567000
_diffrn_orient_matrix_UB_33      -0.0423123000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            18224
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.942
_diffrn_reflns_theta_min         3.427
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.569
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_description       prism
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         7865
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0376
_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^)+(0.0538P)^2^+0.7022P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.1001
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6792
_reflns_number_total             7865
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj00622c3.cif
_cod_data_source_block           g1d
_cod_depositor_comments
'Adding full bibliography for 7060558--7060559.cif.'
_cod_original_cell_volume        4159.58(8)
_cod_database_code               7060558
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C40H40P2N2O2Cu1I1
_shelx_estimated_absorpt_t_max   0.464
_shelx_estimated_absorpt_t_min   0.417
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23),
  C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31),
 C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40), C41(H41),
  C42(H42), C43(H43), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49)
;
_shelx_res_checksum              89370
_olex2_date_sample_data_collection 2017-10-07
_olex2_submission_special_instructions 'No special instructions were received'