Solution versus solid-state dual emission of the Au(i)-alkynyl diphosphine complexes via modification of polyaromatic spacers
Belyaev, Andrey; Kolesnikov, Ilya; Melnikov, Alexei S.; Gurzhiy, Vladislav V.; Tunik, Sergey P.; Koshevoy, Igor O.; New Journal of Chemistry 43 (2019) 13741–; doi:10.1039/C9NJ03426A

data_7058745
_publ_section_title
;
 Solution versus solid-state dual emission of the Au(i)-alkynyl
 diphosphine complexes via modification of polyaromatic spacers
;
_journal_issue                   35
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13741
_journal_paper_doi               10.1039/C9NJ03426A
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C54 H50 Au2 O2 P2, C H2 Cl2'
_chemical_formula_sum            'C55 H52 Au2 Cl2 O2 P2'
_chemical_formula_weight         1271.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2014-03-21
_audit_creation_method
;
Olex2 1.2
(compiled 2014.02.28 svn.r2899 for OlexSys, GUI svn.r4781)
;
_audit_update_record
;
2015-03-17 deposited with the CCDC.    2019-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.2850(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3433(5)
_cell_length_b                   15.2120(9)
_cell_length_c                   35.4426(17)
_cell_measurement_reflns_used    18458
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.8830
_cell_measurement_theta_min      2.9025
_cell_volume                     4859.3(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3829
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details
;
  1 omega  -47.00   35.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.1287   38.0000   30.0000 82

  2 omega  -65.00  -19.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.1287  126.0000   60.0000 46

  3 omega  -27.00   -1.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.1287   38.0000 -180.0000 26

  4 omega -116.00  -88.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000 -112.0000  150.0000 28

  5 omega  105.00  163.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  112.0000  150.0000 58

  6 omega   64.00  109.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000   30.0000 45

  7 omega   30.00   94.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000 -150.0000 64

  8 omega   60.00   85.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000 -180.0000 25

  9 omega   46.00   84.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000 -150.0000 38

 10 omega  137.00  176.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  112.0000   90.0000 39

 11 omega   73.00   98.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000   90.0000 25

 12 omega  111.00  172.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000  -60.0000 61

 13 omega   56.00   81.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -61.0000 -180.0000 25

 14 omega  110.00  142.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  112.0000 -150.0000 32

 15 omega   68.00   95.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -51.0000   -9.9928 27

 16 omega  114.00  140.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -61.0000 -180.0000 26

 17 omega   40.00   75.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000   60.0000 35

 18 omega  116.00  142.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -61.0000  150.0000 26

 19 omega   75.00  100.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  178.0000 -150.0000 25

 20 omega  117.00  143.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  178.0000 -150.0000 26

 21 omega   49.00   90.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  -90.0000 41

 22 omega   41.00   75.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       41.1287 -126.0000   60.0000 34

 23 omega -123.00  -78.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000  -79.0000    4.0000 45

 24 omega  134.00  160.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   18.0000  109.6688 26

 25 omega   35.00   61.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000 -150.0000 26

 26 omega   70.00   96.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000 -150.0000 26

 27 omega   83.00  116.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000  -90.0000 33

 28 omega   73.00   99.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  178.0000  150.0000 26

 29 omega   62.00  109.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000  120.0000 47

 30 omega   51.00   77.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  120.0000 26

 31 omega   85.00  110.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  120.0000 25

 32 omega   53.00   95.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   15.0000  -30.0000 42

 33 omega  152.00  177.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   15.0000  -30.0000 25

 34 omega  150.00  176.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000  -90.0000 26

 35 omega   96.00  146.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000    0.0000 50

 36 omega   69.00   95.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   18.0000  109.6688 26

 37 omega   35.00   61.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000   90.0000 26

 38 omega   53.00   78.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   15.0000  120.0000 25

 39 omega  153.00  178.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   15.0000  120.0000 25

 40 omega  113.00  154.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  112.0000  -30.0000 41

 41 omega  153.00  178.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  112.0000   30.0000 25

 42 omega  104.00  140.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  112.0000   60.0000 36

 43 omega   57.00   83.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000 -120.0000 26

 44 omega  100.00  125.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000  150.0000 25

 45 omega  145.00  170.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000   60.0000 25

 46 omega   99.00  125.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000 -120.0000 26

 47 omega   49.00   75.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000    9.0000   56.3692 26
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.1103439000
_diffrn_orient_matrix_UB_12      -0.0670526000
_diffrn_orient_matrix_UB_13      0.0148215000
_diffrn_orient_matrix_UB_21      0.0322052000
_diffrn_orient_matrix_UB_22      -0.0602299000
_diffrn_orient_matrix_UB_23      -0.0350821000
_diffrn_orient_matrix_UB_31      0.1181629000
_diffrn_orient_matrix_UB_32      -0.0462021000
_diffrn_orient_matrix_UB_33      0.0240973000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            41740
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.488
_diffrn_reflns_theta_min         3.180
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    13.140
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_description       needle
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         3.618
_refine_diff_density_min         -1.853
_refine_diff_density_rms         0.113
_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     568
_refine_ls_number_reflns         8435
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0280
_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^)+(0.0367P)^2^+11.5814P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0707
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7781
_reflns_number_total             8435
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj03426a2.cif
_cod_data_source_block           Complex_4
_cod_depositor_comments
'Adding full bibliography for 7058741--7058748.cif.'
_cod_database_code               7058745
_shelxl_version_number           2013-4
_reflns_odcompleteness_completeness 91.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     80.95
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Riding coordinates:
 O1(H1), O2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,
 H48B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B),
 C54(H54A,H54B), C55(H55A,H55B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24),
  C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32),
 C34(H34), C35(H35), C36(H36), C37(H37), C38(H38)
;