Effect of the dangling aromatic ring on neutral luminescent bis(phosphine) Cu(i)/Ag(i) complexes with the asymmetric pyridyl-tetrazolate ligands
Xiang, Jing; Wang, Li-Xin; Zhang, Xu; Zhu, De-Sheng; Wang, Lei; Liu, Lu-Lu; Leung, Chi-Fai; Xiang, Jing; RSC Advances 12 (2022) 27267–27274; doi:10.1039/D2RA04684A

data_7245567
_publ_section_title
;
 Effect of the dangling aromatic ring on neutral luminescent
 bis(phosphine) Cu(i)/Ag(i) complexes with the asymmetric
 pyridyl-tetrazolate ligands
;
_journal_issue                   42
_journal_name_full               'RSC Advances'
_journal_page_first              27267
_journal_page_last               27274
_journal_paper_doi               10.1039/D2RA04684A
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C43 H34 Ag N9 P2'
_chemical_formula_sum            'C43 H34 Ag N9 P2'
_chemical_formula_weight         846.60
_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
_audit_creation_date             2021-07-27
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6380)
;
_audit_update_record
;
2022-06-11 deposited with the CCDC.	2022-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.111(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.2853(9)
_cell_length_b                   10.8239(4)
_cell_length_c                   19.3211(8)
_cell_measurement_reflns_used    3208
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      69.9240
_cell_measurement_theta_min      5.1740
_cell_volume                     4030.4(3)
_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 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip  (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1281
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details
;
  1 omega   -8.00   18.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000   90.0000 26

  2 omega   25.00   63.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000   90.0000 38

  3 omega   86.00  112.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       56.4896  150.0000  -78.0000 26

  4 omega  121.00  148.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      112.9792  178.0000  -60.0000 27

  5 omega  118.00  172.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      112.9792  111.0000 -180.0000 54

  6 omega   87.00  166.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      112.9792   50.0000 -150.0000 79

  7 omega  104.00  136.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      112.9792   63.0000    0.0000 32

  8 omega  143.00  171.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      112.9792   63.0000    0.0000 28

  9 omega   70.00  116.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       56.4896   61.0000  -90.0000 46

 10 omega   51.00   91.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      112.9792  -25.0000 -150.0000 40

 11 omega   55.00  104.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      112.9792  -50.0000 -180.0000 49

 12 omega   59.00  108.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      112.9792 -111.0000  -60.0000 49

 13 omega   72.00  116.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      112.9792 -111.0000   30.0000 44

 14 omega   70.00  102.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      112.9792  -50.0000    0.0000 32

 15 omega   64.00  139.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      112.9792  -77.0000   60.0000 75

 16 omega   64.00   91.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      112.9792  -37.0000   90.0000 27

 17 omega   49.00  172.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      112.9792  -12.0000    0.0000 123

 18 omega   43.00  139.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      112.9792  -63.0000  -90.0000 96

 19 omega   40.00   92.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      112.9792  -37.0000   60.0000 52

 20 omega   27.00   74.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       56.4896 -122.0000   37.0000 47

 21 omega   42.00   92.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      112.9792  -37.0000  -90.0000 50

 22 omega   41.00   83.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      112.9792  -25.0000 -180.0000 42

 23 omega   34.00   60.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       56.4896   61.0000  -90.0000 26

 24 omega  -22.00   69.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -180.0000 91

 25 omega   44.00   99.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      112.9792 -111.0000 -120.0000 55

 26 omega   35.00  112.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       56.4896 -125.0000 -180.0000 77

 27 omega  -53.00   12.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -56.4896   45.0000  120.0000 65

 28 omega  -79.00  -40.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -56.4896   61.0000  120.0000 39

 29 omega  -81.00   13.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -56.4896   61.0000  -30.0000 94

 30 omega  -82.00  -34.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000  -90.0000 48

 31 omega -125.00  -32.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -56.4896  -61.0000 -180.0000 93

 32 omega -130.00  -86.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -56.4896  -94.0000 -120.0000 44

 33 omega -128.00  -96.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -56.4896  -94.0000    0.0000 32

 34 omega -127.00  -81.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -56.4896  -94.0000   90.0000 46
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0671698000
_diffrn_orient_matrix_UB_12      -0.0063796000
_diffrn_orient_matrix_UB_13      -0.0455412000
_diffrn_orient_matrix_UB_21      -0.0433419000
_diffrn_orient_matrix_UB_22      0.0156477000
_diffrn_orient_matrix_UB_23      0.0648699000
_diffrn_orient_matrix_UB_31      0.0017673000
_diffrn_orient_matrix_UB_32      0.1412778000
_diffrn_orient_matrix_UB_33      -0.0091841000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0853
_diffrn_reflns_av_unetI/netI     0.0909
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26014
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.614
_diffrn_reflns_theta_min         3.180
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.102
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43893
_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            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_exptl_crystal_recrystallization_method ?edit
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.944
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         7814
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1160
_refine_ls_R_factor_gt           0.0660
_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^)+(0.0948P)^2^+1.9387P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1678
_refine_ls_wR_factor_ref         0.2095
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4695
_reflns_number_total             7814
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra04684a2.cif
_cod_data_source_block           exp_7476
_cod_database_code               7245567
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.629
_shelx_estimated_absorpt_t_min   0.629
_olex2_refinement_description
;
1. Rigid bond restraints
 C34, C23
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
2. Uiso/Uaniso restraints and constraints
Uanis(C42) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C25) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C43) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 N8(H8), C1(H1), C3(H3), C8(H8A), C11(H11), C12(H12), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C1A(H1A), C1B(H1B), C1C(H1C), C21(H21),
  C22(H22), C23(H23), C24(H24), C27(H27), C28(H28), C29(H29), C30(H30),
 C31(H31), C33(H33), C34(H34), C38(H38), C39(H39), C41(H41), C42(H42), C36(H36),
  C35(H35), C40(H40), C43(H43)
3.b Fitted hexagon refined as free rotating group:
 C42(C25,C36,C35,C40,C43)
;
_shelx_res_checksum              13901
_olex2_submission_special_instructions 'No special instructions were received'