(Ar-CO-C[triple bond, length as m-dash]C)(PEt<sub>3</sub>)Au and (Ar-C[triple bond, length as m-dash]C)(PEt<sub>3</sub>)Au complexes bearing pyrenyl and ferrocenyl groups: synthesis, structure, and luminescence properties.
Głodek, Marta; Makal, Anna; Paluch, Piotr; Kadziołka-Gaweł, Mariola; Kobayashi, Yasuhiro; Zakrzewski, Janusz; Plażuk, Damian; Dalton transactions (Cambridge, England : 2003) 47 (2018) 6702–6712; doi:10.1039/c8dt01061g

data_7046028
_publ_section_title
;
 (Ar-CO-C[triple bond, length as m-dash]C)(PEt<sub>3</sub>)Au and
 (Ar-C[triple bond, length as m-dash]C)(PEt<sub>3</sub>)Au complexes
 bearing pyrenyl and ferrocenyl groups: synthesis, structure, and
 luminescence properties.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6702
_journal_page_last               6712
_journal_paper_doi               10.1039/c8dt01061g
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C25 H24 Au O P'
_chemical_formula_sum            'C25 H24 Au O P'
_chemical_formula_weight         568.38
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2018-01-05
_audit_creation_method
;
Olex2 1.2
(compiled Aug 10 2017 17:44:14 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-02-21 deposited with the CCDC.
2018-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.1539(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.69972(11)
_cell_length_b                   8.58706(6)
_cell_length_c                   18.66191(14)
_cell_measurement_reflns_used    36353
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      37.3240
_cell_measurement_theta_min      2.2940
_cell_volume                     2097.73(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_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      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0026
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_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    -42.00  -5.00   1.00    5.00    --   18.00 129.00 106.97   37
  2  \w     18.00 108.00   1.00   20.00    --   38.74  57.00  90.00   90
  3  \w    -31.00  69.00   1.00   20.00    --   38.74 -77.00  90.00  100
  4  \w    -20.00  81.00   1.00   20.00    --   38.74 -99.00 -30.00  101
  5  \w      2.00  33.00   1.00   20.00    --   38.74  88.00 -91.91   31
  6  \w      1.00  29.00   1.00   20.00    --   38.74  91.00-142.03   28
  7  \w      4.00  35.00   1.00   20.00    --   38.74  86.00 -46.29   31
  8  \w     13.00 111.00   1.00   20.00    --   38.74  37.00  60.00   98
  9  \w     13.00 111.00   1.00   20.00    --   38.74  37.00-120.00   98
 10  \w     49.00 110.00   1.00   20.00    --   38.74 160.00   0.00   61
 11  \w     13.00 111.00   1.00   20.00    --   38.74  37.00 -30.00   98
 12  \w    -20.00  81.00   1.00   20.00    --   38.74 -99.00  30.00  101
 13  \w    -20.00  81.00   1.00   20.00    --   38.74 -99.00-150.00  101
 14  \w      2.00  33.00   1.00   20.00    --   38.74  89.00  24.34   31
 15  \w      9.00 109.00   1.00   20.00    --   38.74  77.00 120.00  100
 16  \w     49.00 110.00   1.00   20.00    --   38.74 160.00-120.00   61
 17  \w      0.00  28.00   1.00   20.00    --   38.74  92.00 170.40   28
 18  \w    -47.00  -2.00   1.00    5.00    --   10.00 125.00 -41.47   45
 19  \w    -35.00  -6.00   1.00   20.00    --   26.00 130.00  48.71   29
 20  \w     18.00 108.00   1.00   20.00    --   38.74  57.00   0.00   90
 21  \w     49.00 110.00   1.00   20.00    --   38.74 160.00 -30.00   61
 22  \w     49.00 110.00   1.00   20.00    --   38.74 160.00 150.00   61
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0329681000
_diffrn_orient_matrix_UB_12      0.0353291000
_diffrn_orient_matrix_UB_13      -0.0182807000
_diffrn_orient_matrix_UB_21      -0.0099790000
_diffrn_orient_matrix_UB_22      -0.0614004000
_diffrn_orient_matrix_UB_23      -0.0265941000
_diffrn_orient_matrix_UB_31      -0.0418195000
_diffrn_orient_matrix_UB_32      0.0424620000
_diffrn_orient_matrix_UB_33      -0.0232744000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71072
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            68786
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         2.282
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    7.102
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43c (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_description       plate
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.404
_refine_diff_density_min         -1.013
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         6126
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0200
_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^)+(0.0221P)^2^+2.6895P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0478
_refine_ls_wR_factor_ref         0.0499
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5498
_reflns_number_total             6126
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01061g2.cif
_cod_data_source_block           exp_777
_cod_depositor_comments
'Adding full bibliography for 7046025--7046029.cif.'
_cod_database_code               7046028
_shelxl_version_number           2013-2
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     36.23
_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:
 C20(H20A,H20B), C22(H22A,H22B), C24(H24A,H24B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13), C14(H14)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C)
;
_olex2_date_sample_data_collection 2017-10-13
_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 2.087
_oxdiff_exptl_absorpt_empirical_full_min 0.713