Small-molecule activation at Au(iii): metallacycle construction from ethylene, water, and acetonitrile.
Holmsen, Marte Sofie Martinsen; Nova, Ainara; Balcells, David; Langseth, Eirin; Øien-Ødegaard, Sigurd; Tråseth, Eline Aasen; Heyn, Richard H.; Tilset, Mats; Dalton transactions (Cambridge, England : 2003) 45 (2016) 14719–14724; doi:10.1039/c6dt01648k

data_7039458
_publ_section_title
;
 Small-molecule activation at Au(iii): metallacycle construction from
 ethylene, water, and acetonitrile.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14719
_journal_page_last               14724
_journal_paper_doi               10.1039/c6dt01648k
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         '(C15 H16 Au N2 1+), (B F4 1-)'
_chemical_formula_sum            'C15 H16 Au B F4 N2'
_chemical_formula_weight         508.07
_chemical_name_common            'Tolylpyridine methyl acetonitrile gold(III)'
_chemical_name_systematic
"'[2-(4-tolyl)pyridine-\k^2^N,C^7^](acetonitrile-\kN)methylgold(III) tetrafluoroborate'"
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2015-12-11
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2015-12-21 deposited with the CCDC.
2016-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.737(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.2527(5)
_cell_length_b                   6.6903(3)
_cell_length_c                   12.3307(6)
_cell_measurement_reflns_used    292
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.411
_cell_measurement_theta_min      2.110
_cell_volume                     796.12(7)
_computing_cell_refinement       'APEX2 v2013.6--2 (Bruker AXS)'
_computing_data_collection       'APEX2 v2013.6--2 (Bruker AXS)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Diamond v3.2i (Brandenburg, 2012)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Bruker D8 Venture fixed-chi goniometer and Photon100 CMOS detector'
_diffrn_measurement_method       'profile data from \f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12713
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.448
_diffrn_reflns_theta_min         2.110
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    9.279
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.119
_exptl_crystal_description       prism
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   0.7454
_exptl_transmission_factor_min   0.4424
_refine_diff_density_max         1.131
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1786
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0221
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+6.5544P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0504
_refine_ls_wR_factor_ref         0.0507
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1751
_reflns_number_total             1786
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01648k2.cif
_cod_data_source_block           eat-156-p1_b
_cod_depositor_comments
'Adding full bibliography for 7039458--7039459.cif.'
_cod_database_code               7039458
_shelx_estimated_absorpt_t_max   0.524
_shelx_estimated_absorpt_t_min   0.258
_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. Others
 Fixed Sof: H1A(0.5) H1B(0.5) H1C(0.5) H15A(0.5) H15B(0.5) H15C(0.5) H7A(0.5)
 H7B(0.5) H7C(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C10(H10), C13(H13), C8(H8), C11(H11), C5(H5)
3.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C15(H15A,H15B,H15C), C7(H7A,H7B,H7C)
;
_shelx_res_checksum              98527
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'