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_7058741
_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         'C50 H48 Au2 O2 P2, 4(C H2 Cl2)'
_chemical_formula_sum            'C54 H56 Au2 Cl8 O2 P2'
_chemical_formula_weight         1476.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-07-30
_audit_creation_method
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_audit_update_record
;
2015-03-17 deposited with the CCDC.    2019-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.371(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.9682(8)
_cell_length_b                   9.1406(4)
_cell_length_c                   20.6675(8)
_cell_measurement_reflns_used    7875
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.1890
_cell_measurement_theta_min      3.5760
_cell_volume                     2804.3(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details
;
  1 omega  -14.00   19.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.0339  -99.0000  150.0000 33

  2 omega  -91.00   19.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.0339    0.0000   30.0000 110

  3 omega  -89.00  -60.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.0339 -178.0000 -150.0000 29

  4 omega  -95.00  -39.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.0339  178.0000   30.0000 56

  5 omega  -35.00   52.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.0339   77.0000   30.0000 87

  6 omega   13.00   82.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9714   38.0000 -150.0000 69
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0306935000
_diffrn_orient_matrix_UB_12      -0.0117130000
_diffrn_orient_matrix_UB_13      0.0286293000
_diffrn_orient_matrix_UB_21      0.0359147000
_diffrn_orient_matrix_UB_22      0.0251241000
_diffrn_orient_matrix_UB_23      -0.0164023000
_diffrn_orient_matrix_UB_31      -0.0074475000
_diffrn_orient_matrix_UB_32      0.0725051000
_diffrn_orient_matrix_UB_33      0.0102972000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20807
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.74
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.703
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'translucent colorless'
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lamina
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.030
_refine_diff_density_min         -1.183
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         6316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0353P)^2^+0.1249P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0742
_reflns_number_gt                5544
_reflns_number_total             6316
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9nj03426a2.cif
_cod_data_source_block           Complex_9
_cod_depositor_comments
'Adding full bibliography for 7058741--7058748.cif.'
_cod_database_code               7058741
_chemical_oxdiff_formula         'C40 H48 Au2 O2 P2'
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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. Others
 Fixed Sof: Cl3(0.5) Cl4(0.5) C5(0.5) H5A(0.5) H5B(0.5) C7(0.5) H7A(0.5)
 H7B(0.5) Cl6(0.5) Cl5(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C15(H15A,H15B), C1C(H1CA,H1CB), C1D(H1DA,H1DB), C1E(H1EA,
 H1EB), C1F(H1FA,H1FB), C5(H5A,H5B), C7(H7A,H7B)
3.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C3(H3), C6(H6), C8(H8), C14(H14), C16(H16), C17(H17), C19(H19),
 C20(H20), C21(H21), C22(H22), C23(H23), C4(H4)
3.c Idealised tetrahedral OH refined as rotating group:
 O5(H5)
;
_olex2_submission_special_instructions 'No special instructions were received'