Revealing High-Lying Inter-System Crossing in Brightly Luminescent Cyclic Trinuclear Cu<sup>I</sup>/Ag<sup>I</sup> Complexes.
Xing, Li-Rui; Lu, Zhou; Li, Mian; Zheng, Ji; Li, Dan; The journal of physical chemistry letters  (2020) 2067–; doi:10.1021/acs.jpclett.9b03382

data_8000422
_publ_section_title
;
 Revealing High-Lying Inter-System Crossing in Brightly Luminescent Cyclic
 Trinuclear Cu<sup>I</sup>/Ag<sup>I</sup> Complexes.
;
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              2067
_journal_paper_doi               10.1021/acs.jpclett.9b03382
_journal_year                    2020
_chemical_formula_moiety         '2(C12 H9 Cu1.5 N4.5)'
_chemical_formula_sum            'C24 H18 Cu3 N9'
_chemical_formula_weight         623.09
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-12-23
_audit_creation_method
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Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   25.5422(7)
_cell_length_b                   10.3454(5)
_cell_length_c                   34.6772(12)
_cell_measurement_reflns_used    5015
_cell_measurement_temperature    99.9(3)
_cell_measurement_theta_max      73.7800
_cell_measurement_theta_min      4.2640
_cell_volume                     9163.3(6)
_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
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
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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 1.3 (Dolomanov et al., 2009)'
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_computing_structure_refinement  'XL n/a (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4098
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details
;
  1 omega  -79.00   37.85   0.9500   12.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.5552   19.0000 -180.0000 123

  2 omega   56.00   87.35   0.9500   12.5000
omega____ theta____ kappa____ phi______ frames
    -       40.5552 -125.0000  -30.0000 33

  3 omega   34.00   77.70   0.9500   50.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7812  -30.0000 -180.0000 46

  4 omega   83.00  166.60   0.9500   50.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7812   45.0000  -60.0000 88

  5 omega   47.00  119.20   0.9500   50.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7812 -125.0000 -150.0000 76

  6 omega   34.00   86.25   0.9500   50.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7812  -95.0000  -90.0000 55
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
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_diffrn_orient_matrix_UB_11      0.0542631000
_diffrn_orient_matrix_UB_12      0.0068077000
_diffrn_orient_matrix_UB_13      0.0193183000
_diffrn_orient_matrix_UB_21      -0.0259781000
_diffrn_orient_matrix_UB_22      -0.0134997000
_diffrn_orient_matrix_UB_23      0.0398594000
_diffrn_orient_matrix_UB_31      0.0048511000
_diffrn_orient_matrix_UB_32      -0.1481661000
_diffrn_orient_matrix_UB_33      -0.0026998000
_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  0.0731
_diffrn_reflns_av_unetI/netI     0.0941
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            20205
_diffrn_reflns_point_group_measured_fraction_full 0.679
_diffrn_reflns_point_group_measured_fraction_max 0.646
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.033
_diffrn_reflns_theta_min         3.688
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.516
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77655
_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    1.807
_exptl_crystal_description       column
_exptl_crystal_F_000             4992
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.531
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.174
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.45(6)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1298
_refine_ls_number_reflns         12187
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0677
_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^)+(0.1620P)^2^+7.6210P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1839
_refine_ls_wR_factor_ref         0.2320
_reflns_Friedel_coverage         0.333
_reflns_Friedel_fraction_full    0.360
_reflns_Friedel_fraction_max     0.328
_reflns_number_gt                10338
_reflns_number_total             12187
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jz9b03382_si_002.cif
_cod_data_source_block           Cu-2-100K
_cod_database_code               8000422
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N Cu'
_reflns_odcompleteness_completeness 98.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.29
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.55(6)
 0.45(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C37) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4.a Aromatic/amide H refined with riding coordinates:
 C96(H96), C88(H88), C16(H16), C91(H91), C82(H82), C19(H19), C24(H24),
 C89(H89), C32(H32), C76(H76), C18(H18), C48(H48), C52(H52), C92(H92), C84(H84),
  C87(H87), C33(H33), C23(H23), C12(H12), C8(H8), C31(H31), C73(H73), C11(H11),
 C83(H83), C79(H79), C71(H71), C51(H51), C81(H81), C95(H95), C72(H72), C17(H17),
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 C67(H67), C74(H74), C10(H10), C59(H59), C49(H49), C55(H55), C68(H68), C42(H42),
  C39(H39), C34(H34), C26(H26), C65(H65), C25(H25), C36(H36), C35(H35),
 C66(H66), C43(H43)
;
_shelx_res_checksum              73654
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_olex2_submission_special_instructions 'No special instructions were received'