Near-white light emission from single crystals of cationic dinuclear gold(I) complexes with bridged diphosphine ligands.
Osawa, Masahisa; Soma, Sakie; Kobayashi, Hiroyuki; Tanaka, Yuya; Hoshino, Mikio; Dalton transactions (Cambridge, England : 2003)  (2023) –; doi:10.1039/d2dt03785h

data_7712141
_publ_section_title
;
 Near-white light emission from single crystals of cationic dinuclear
 gold(I) complexes with bridged diphosphine ligands.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d2dt03785h
_journal_year                    2023
_chemical_formula_moiety         'C38 H38 Au2 N2 P2, 2(C H2 Cl2), 2(B F4)'
_chemical_formula_sum            'C40 H42 Au2 B2 Cl4 F8 N2 P2'
_chemical_formula_weight         1322.05
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-05-18
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-05-17 deposited with the CCDC.	2022-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                96.5705(16)
_cell_angle_beta                 98.6092(15)
_cell_angle_gamma                99.5936(13)
_cell_formula_units_Z            2
_cell_length_a                   11.87700(18)
_cell_length_b                   12.1739(2)
_cell_length_c                   16.1311(4)
_cell_measurement_reflns_used    26136
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      76.4740
_cell_measurement_theta_min      2.7880
_cell_volume                     2250.50(8)
_computing_cell_refinement       'CrysAlisPro 1.171.41.106a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.106a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.106a (Rigaku OD, 2021)'
_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                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.962
_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     89.00 178.00   0.50    0.11    --  104.77  61.00-150.00  178
  2  \w     69.00 118.00   0.50    0.05    --   46.42 140.00-139.00   98
  3  \w     76.00 178.00   0.50    0.11    --  104.77 129.00  48.00  204
  4  \w     93.00 158.00   0.50    0.11    --  104.77  45.00 150.00  130
  5  \w     42.00 106.00   0.50    0.11    --  104.77 -94.00   0.00  128
  6  \w     32.00 115.00   0.50    0.11    --  104.77-129.00 -25.00  166
  7  \w     64.00  90.00   0.50    0.11    --  104.77-125.00-150.00   52
  8  \w     32.00  65.00   0.50    0.11    --  104.77-125.00 -60.00   66
  9  \w     32.00 102.00   0.50    0.11    --  104.77 -94.00 -30.00  140
 10  \w     26.00 103.00   0.50    0.05    --   46.42-140.00 162.00  154
 11  \w     32.00 123.00   0.50    0.11    --  104.77-140.00 162.00  182
 12  \w     20.00  96.00   0.50    0.05    --   46.42-129.00 -25.00  152
 13  \w     32.00 106.00   0.50    0.11    --  104.77 -94.00-180.00  148
 14  \w     93.00 124.00   0.50    0.11    --  104.77 -77.00 -30.00   62
 15  \w     32.00  73.00   0.50    0.11    --  104.77 -61.00-120.00   82
 16  \w     38.00  73.00   0.50    0.11    --  104.77 -61.00-180.00   70
 17  \w     37.00  64.00   0.50    0.11    --  104.77 -61.00-150.00   54
 18  \w    -28.00  23.00   0.50    0.05    --   46.42 -19.00-180.00  102
 19  \w    -28.00  23.00   0.50    0.05    --   46.42 -19.00  60.00  102
 20  \w     60.00  87.00   0.50    0.11    --  104.77 -77.00 -30.00   54
 21  \w    -19.00  29.00   0.50    0.05    --  -46.42  19.00-150.00   96
 22  \w    -19.00  29.00   0.50    0.05    --  -46.42  19.00-120.00   96
 23  \w    -19.00  29.00   0.50    0.05    --  -46.42  19.00   0.00   96
 24  \w    -70.00 -29.00   0.50    0.11    -- -102.00  61.00  90.00   82
 25  \w    -70.00 -29.00   0.50    0.11    -- -102.00  61.00  30.00   82
 26  \w    -70.00 -29.00   0.50    0.11    -- -102.00  61.00 -90.00   82
 27  \w    -70.00 -29.00   0.50    0.11    -- -102.00  61.00-150.00   82
 28  \w   -102.00 -22.00   0.50    0.05    --  -46.42 140.00-139.00  160
 29  \w   -122.00 -29.00   0.50    0.11    -- -102.00 140.00-139.00  186
 30  \w   -106.00 -29.00   0.50    0.11    -- -102.00 104.00-102.42  154
 31  \w   -106.00 -29.00   0.50    0.11    -- -102.00 104.00 -57.38  154
 32  \w    -96.00 -16.00   0.50    0.05    --  -46.42 129.00  48.00  160
 33  \w   -122.00 -29.00   0.50    0.11    -- -102.00 139.00  84.81  186
 34  \w   -115.00 -29.00   0.50    0.11    -- -102.00 129.00  48.00  172
 35  \w   -174.00 -89.00   0.50    0.11    -- -102.00 -45.00 -30.00  170
 36  \w   -174.00 -89.00   0.50    0.11    -- -102.00 -46.00  38.24  170
 37  \w   -118.00 -24.00   0.50    0.05    --  -46.42 -77.00-120.00  188
 38  \w   -175.00 -84.00   0.50    0.11    -- -102.00 -94.00 -90.00  182
 39  \w   -175.00 -72.00   0.50    0.11    -- -102.00-129.00 -25.00  206
 40  \w   -118.00 -72.00   0.50    0.05    --  -46.42-129.00 -25.00   92
 41  \w   -118.00 -64.00   0.50    0.05    --  -46.42-140.00 162.00  108
 42  \w   -173.00 -64.00   0.50    0.11    -- -102.00-140.00 162.00  218
;
_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      -0.0062617000
_diffrn_orient_matrix_UB_12      -0.0366508000
_diffrn_orient_matrix_UB_13      -0.0954617000
_diffrn_orient_matrix_UB_21      -0.0549334000
_diffrn_orient_matrix_UB_22      0.1021744000
_diffrn_orient_matrix_UB_23      -0.0197501000
_diffrn_orient_matrix_UB_31      0.1215638000
_diffrn_orient_matrix_UB_32      0.0709386000
_diffrn_orient_matrix_UB_33      0.0046297000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42133
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.519
_diffrn_reflns_theta_min         2.799
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    15.513
_exptl_absorpt_correction_T_max  0.289
_exptl_absorpt_correction_T_min  0.265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.106a (Rigaku Oxford Diffraction, 2021)
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    1.951
_exptl_crystal_description       plate
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.985
_refine_diff_density_min         -2.236
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         9088
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0689P)^2^+2.6496P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1117
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8036
_reflns_number_total             9088
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03785h2.cif
_cod_data_source_block           210518_osawa1_2nd_auto
_cod_original_cell_volume        2250.50(7)
_cod_database_code               7712141
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Au C N B F4 P'
_shelx_estimated_absorpt_t_max   0.370
_shelx_estimated_absorpt_t_min   0.306
_diffrn_oxdiff_digest_frames
;
0121383e6b49a14413d791967783fc7066000906937
;
_diffrn_oxdiff_digest_hkl
;
01c4ca6b483294cf1395372b0355c949046b74
;
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C39(H39A,H39B)
2.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C10(H10), C11(H11), C24(H24), C17(H17), C3(H3), C28(H28), C12(H12),
 C22(H22), C29(H29), C5(H5), C23(H23), C15(H15), C14(H14), C9(H9), C6(H6),
 C30(H30), C16(H16), C4(H4), C27(H27)
2.c Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C32(H32A,H32B,H32C), C38(H38A,H38B,H38C), C36(H36A,H36B,
 H36C), C33(H33A,H33B,H33C), C31(H31A,H31B,H31C)
;
_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 3.500
_oxdiff_exptl_absorpt_empirical_full_min 0.715