Cyclometallated gold(III) hydroxides as versatile synthons for Au-N, Au-C complexes and luminescent compounds
Dragos-Adrian Rosca; Dan A. Smith; Manfred Bochmann; Chem.Commun. 48 (2012) 7247–; doi:10.1039/c2cc33104g

data_7107999
_publ_section_title
;
 Cyclometallated gold(III) hydroxides as versatile synthons for Au-N, Au-C
 complexes and luminescent compounds
;
_journal_name_full               Chem.Commun.
_journal_page_first              7247
_journal_paper_doi               10.1039/c2cc33104g
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C25 H28 Au N O, H2 O'
_chemical_formula_sum            'C25 H30 Au N O2'
_chemical_formula_weight         573.46
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.366(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.9668(4)
_cell_length_b                   11.3514(3)
_cell_length_c                   12.9152(4)
_cell_measurement_reflns_used    4975
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      0.506
_cell_measurement_theta_min      0.305
_cell_volume                     2164.97(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            33099
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.46
_exptl_absorpt_coefficient_mu    6.816
_exptl_absorpt_correction_T_max  0.5489
_exptl_absorpt_correction_T_min  0.3426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro RED, Oxford Diffraction Ltd., Version 1.171.32.24
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.375
_refine_diff_density_min         -1.083
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4938
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0201P)^2^+3.6770P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0547
_refine_ls_wR_factor_ref         0.0569
_reflns_number_gt                4477
_reflns_number_total             4938
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2cc33104g.txt
_cod_data_source_block           rd-237
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7107999