Synthesis, structural and photophysical properties of dimethylphosphino(perfluoro-)phenylene-based gold(I) dimers.
Müller, Felix; Wickemeyer, Lucas; Schwabedissen, Jan; Ertl, Martin; Neumann, Beate; Stammler, Hans-Georg; Monkowius, Uwe; Mitzel, Norbert W.; Dalton transactions (Cambridge, England : 2003) 51 (2022) 1955–1967; doi:10.1039/d1dt03658k

data_7709190
_publ_section_title
;
 Synthesis, structural and photophysical properties of
 dimethylphosphino(perfluoro-)phenylene-based gold(I) dimers.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1955
_journal_page_last               1967
_journal_paper_doi               10.1039/d1dt03658k
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         'C16 H12 Au2 F8 P2'
_chemical_formula_sum            'C16 H12 Au2 F8 P2'
_chemical_formula_weight         812.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-05-11
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_audit_update_record
;
2021-10-08 deposited with the CCDC.	2021-12-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.2703(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.16837(19)
_cell_length_b                   6.99146(10)
_cell_length_c                   8.76220(11)
_cell_measurement_reflns_used    16046
_cell_measurement_temperature    200.0(1)
_cell_measurement_theta_max      36.6880
_cell_measurement_theta_min      2.3280
_cell_volume                     921.75(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.47a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.47a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.47a (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)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0951
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.977
_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    -20.00  40.00   1.00    5.00    --    0.00 -99.00  90.00   60
  2  \w     18.00 105.00   1.00    5.00    --   36.42  57.00  60.00   87
  3  \w    -20.00  77.00   1.00    5.00    --   36.42 -99.00-120.00   97
  4  \w    -36.00  74.00   1.00    5.00    --   36.42 -19.00 120.00  110
  5  \w    -20.00  77.00   1.00    5.00    --   36.42 -99.00  30.00   97
  6  \w    -34.00  59.00   1.00    5.00    --   36.42 -38.00  30.00   93
  7  \w      0.00  28.00   1.00    5.00    --   36.42  92.00   7.36   28
  8  \w     18.00 105.00   1.00    5.00    --   36.42  57.00   0.00   87
  9  \w      8.00 106.00   1.00    5.00    --   36.42  77.00 120.00   98
 10  \w    -20.00  77.00   1.00    5.00    --   36.42 -99.00 155.00   97
 11  \w      8.00 106.00   1.00    5.00    --   36.42  77.00-180.00   98
 12  \w      8.00 106.00   1.00    5.00    --   36.42  77.00 -90.00   98
 13  \w    -32.00  55.00   1.00    5.00    --   36.42 -57.00 -90.00   87
 14  \w    -19.00  68.00   1.00    5.00    --    0.00  57.00-180.00   87
 15  \w      0.00  28.00   1.00    5.00    --   36.42  92.00 109.25   28
 16  \w     35.00 110.00   1.00    5.00    --   36.42 178.00-180.00   75
 17  \w     18.00 105.00   1.00    5.00    --   36.42  57.00 150.00   87
 18  \w     18.00 105.00   1.00    5.00    --   36.42  57.00  90.00   87
 19  \w    -20.00  77.00   1.00    5.00    --   36.42 -99.00 -90.00   97
 20  \w     18.00 105.00   1.00    5.00    --   36.42  57.00-120.00   87
 21  \w     -2.00  24.00   1.00    5.00    --   36.42  96.00-102.88   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0393854000
_diffrn_orient_matrix_UB_12      -0.0050488000
_diffrn_orient_matrix_UB_13      -0.0356669000
_diffrn_orient_matrix_UB_21      0.0210998000
_diffrn_orient_matrix_UB_22      0.0648751000
_diffrn_orient_matrix_UB_23      0.0552292000
_diffrn_orient_matrix_UB_31      0.0150224000
_diffrn_orient_matrix_UB_32      -0.0778287000
_diffrn_orient_matrix_UB_33      0.0483572000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25772
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.092
_diffrn_reflns_theta_min         2.343
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    16.148
_exptl_absorpt_correction_T_max  0.439
_exptl_absorpt_correction_T_min  0.110
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.47a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.926
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_min          0.098
_refine_diff_density_max         1.174
_refine_diff_density_min         -0.992
_refine_diff_density_rms         0.165
_refine_ls_extinction_coef       0.00079(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         2449
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0179
_refine_ls_R_factor_gt           0.0148
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0155P)^2^+0.2406P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0336
_refine_ls_wR_factor_ref         0.0343
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2327
_reflns_number_total             2449
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt03658k2.cif
_cod_data_source_block           compound6
_cod_depositor_comments
'Adding full bibliography for 7709188--7709191.cif.'
_cod_database_code               7709190
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C16H12Au2F8P2
_diffrn_oxdiff_digest_frames
;
01ef6cb40df2727b65ab6011914fe00f8101715ed2a
;
_diffrn_oxdiff_digest_hkl
;
01c7f57cbb200d824e9b740aeabdc81e9d93aa
;
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C)
;
_shelx_res_checksum              60308
_shelx_hkl_checksum              99229
_olex2_date_sample_data_collection 2019-05-10
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.893
_oxdiff_exptl_absorpt_empirical_full_min 0.655