Photoluminescent properties and molecular structures of dinuclear gold(I) complexes with bridged diphosphine ligands: near-unity phosphorescence from <sup>3</sup>XMMCT/<sup>3</sup>MC.
Osawa, Masahisa; Soma, Sakie; Hoshino, Mikio; Tanaka, Yuya; Akita, Munetaka; Dalton transactions (Cambridge, England : 2003) 49 (2020) 15204–15212; doi:10.1039/d0dt03144e

data_7705611
_publ_section_title
;
 Photoluminescent properties and molecular structures of dinuclear gold(I)
 complexes with bridged diphosphine ligands: near-unity phosphorescence
 from <sup>3</sup>XMMCT/<sup>3</sup>MC.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15204
_journal_page_last               15212
_journal_paper_doi               10.1039/d0dt03144e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C42 H48 Au2 I2 P2, 2(C3 H6 O)'
_chemical_formula_sum            'C48 H60 Au2 I2 O2 P2'
_chemical_formula_weight         1378.64
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-10-29
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-09-02 deposited with the CCDC.	2020-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.5244(5)
_cell_length_b                   28.5111(5)
_cell_length_c                   11.30808(18)
_cell_measurement_reflns_used    48126
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      31.0600
_cell_measurement_theta_min      3.4590
_cell_volume                     9518.8(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -67.00 -23.00   0.50    5.42    --    3.93 -70.00  29.00   88
  2  \w     -5.00  22.00   0.50    5.42    --    3.93 -70.00  29.00   54
  3  \w    -15.00  26.00   0.50    5.42    --   -6.12 -99.00-120.00   82
  4  \w    -17.00  16.00   0.50    5.42    --   -6.12 -99.00  30.00   66
  5  \w     49.00  75.00   0.50    5.42    --    3.93  37.00 120.00   52
  6  \w     -7.00  19.00   0.50    5.42    --    3.93  37.00 120.00   52
  7  \w     -4.00  26.00   0.50    5.42    --   -6.12 -99.00-180.00   60
  8  \w    -19.00  31.00   0.50    5.42    --   -6.12  19.00-180.00  100
  9  \w    -18.00  67.00   0.50    5.42    --   -6.12  37.00  90.00  170
 10  \w    -18.00  23.00   0.50    5.42    --   -6.12 -99.00 -60.00   82
 11  \w    -16.00  27.00   0.50    5.42    --   -6.12 -99.00 120.00   86
 12  \w    -18.00  63.00   0.50    5.42    --   -6.12  37.00-150.00  162
 13  \w    -18.00  57.00   0.50    5.42    --   -6.12  35.00 -31.21  150
 14  \w    -18.00  56.00   0.50    5.42    --   -6.12  19.00  30.00  148
 15  \w    -19.00  46.00   0.50    5.42    --   -6.12  32.00 -93.37  130
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0017477000
_diffrn_orient_matrix_UB_12      0.0247458000
_diffrn_orient_matrix_UB_13      -0.0044723000
_diffrn_orient_matrix_UB_21      -0.0189080000
_diffrn_orient_matrix_UB_22      0.0025218000
_diffrn_orient_matrix_UB_23      0.0382056000
_diffrn_orient_matrix_UB_31      0.0147280000
_diffrn_orient_matrix_UB_32      0.0002844000
_diffrn_orient_matrix_UB_33      0.0495364000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            61648
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.867
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.873
_diffrn_reflns_theta_min         3.482
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    7.558
_exptl_absorpt_correction_T_max  0.68500
_exptl_absorpt_correction_T_min  0.64200
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.54a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.924
_exptl_crystal_description       cube
_exptl_crystal_F_000             5264
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.974
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details
;
 Flack x determined using 2769 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0132(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         7505
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0142
_refine_ls_R_factor_gt           0.0134
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0163P)^2^+6.4175P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0287
_refine_ls_wR_factor_ref         0.0288
_reflns_Friedel_coverage         0.797
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.806
_reflns_number_gt                6350
_reflns_number_total             7505
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03144e2.cif
_cod_data_source_block           191029_osawa_g_2
_cod_depositor_comments
'Adding full bibliography for 7705609--7705612.cif.'
_cod_database_code               7705611
_shelx_shelxl_version_number     2018/3
_diffrn_oxdiff_digest_frames
;
0102fd118aa5a2d1def501ee158c8d6604000264fd3
;
_diffrn_oxdiff_digest_hkl
;
01e7e7c45a7dfe48115e3f30f7429b608c8d12
;
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C19(H19), C16(H16)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C15(H15), C11(H11), C9(H9), C6(H6), C10(H10), C14(H14), C3(H3),
 C5(H5), C4(H4)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C17(H17A,H17B,H17C), C22(H22A,H22B,H22C), C20(H20A,H20B,
 H20C), C18(H18A,H18B,H18C), C24(H24A,H24B,H24C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.421
_oxdiff_exptl_absorpt_empirical_full_min 0.793