Cyclometalated (boroxinato)gold(III) complexes from arrested transmetalation
Amberle R. Browne; Nihal Deligonul; Bryce L. Anderson; Matthias Zeller; Allen D. Hunter; Thomas G. Gray; Chem.Commun. 51 (2015) 15800–; doi:10.1039/C5cc05200A

data_7117981
_publ_section_title
;
 Cyclometalated (boroxinato)gold(III) complexes from arrested
 transmetalation
;
_journal_name_full               Chem.Commun.
_journal_page_first              15800
_journal_paper_doi               10.1039/C5cc05200A
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C30 H32 Au B2 N O5'
_chemical_formula_weight         705.15
_chemical_name_systematic
;
 ?
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2012
_audit_update_record
;
2015-06-23 deposited with the CCDC.
2015-09-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.365(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.224(2)
_cell_length_b                   13.4035(19)
_cell_length_c                   13.0086(18)
_cell_measurement_reflns_used    3193
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.1111
_cell_measurement_theta_min      2.1947
_cell_volume                     2798.7(7)
_computing_cell_refinement       'SAINT V8.30C (Bruker, 2013)'
_computing_data_collection       'Apex2 v2013.4-1 (Bruker, 2013)'
_computing_data_reduction        'SAINT V8.30C (Bruker, 2013)'
_computing_molecular_graphics    'Shelxtl (Bruker, 2003)'
_computing_publication_material  'Shelxtl (Bruker, 2003)'
_computing_structure_refinement
;  
SHELXL-2013 (Sheldrick, 2013), 
SHELXLE Rev609 (H\"ubschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0691
_diffrn_reflns_laue_measured_fraction_full 0.990
_diffrn_reflns_laue_measured_fraction_max 0.871
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15283
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.257
_diffrn_reflns_theta_min         2.416
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    5.297
_exptl_absorpt_correction_T_max  0.746206
_exptl_absorpt_correction_T_min  0.526189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_description       plate
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.060
_refine_diff_density_max         3.791
_refine_diff_density_min         -1.575
_refine_diff_density_rms         0.195
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         7952
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0447
_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^)+(0.0525P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0993
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                6119
_reflns_number_total             7952
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc05200a2.cif
_cod_data_source_block           13mz167_0m
_cod_original_cell_volume        2798.8(7)
_cod_database_code               7117981
_shelx_estimated_absorpt_t_min   0.417
_shelx_estimated_absorpt_t_max   0.742
_shelxl_version_number           2012-9
_shelx_res_checksum              31301