Structure and reactivity of a mononuclear gold(II) complex
Sebastian Preiss; Christoph Forster; Sven Otto; Matthias Bauer; Patrick Muller; Dariush Hinderberger; Haleh Hashemi Haeri; Luca Carella; Katja Heinze; Nature Chemistry 9 (2017) 1249–1255; doi:10.1038/nchem.2836

data_1551977
_publ_section_title
;
 Structure and reactivity of a mononuclear gold(II) complex
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              1249
_journal_page_last               1255
_journal_paper_doi               10.1038/nchem.2836
_journal_volume                  9
_journal_year                    2017
_chemical_formula_sum            'C44 H28 Au N4'
_chemical_formula_weight         809.67
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                97.4790(10)
_cell_angle_beta                 97.4530(10)
_cell_angle_gamma                99.9250(10)
_cell_formula_units_Z            1
_cell_length_a                   6.1691(2)
_cell_length_b                   10.6043(4)
_cell_length_c                   12.4939(5)
_cell_measurement_reflns_used    7431
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.9142
_cell_measurement_theta_min      2.3751
_cell_volume                     788.51(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9273
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.939
_diffrn_reflns_theta_min         2.375
_exptl_absorpt_coefficient_mu    4.705
_exptl_absorpt_correction_T_max  1.35416
_exptl_absorpt_correction_T_min  0.73982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   MULABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_description       plate
_exptl_crystal_F_000             399
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.367
_refine_diff_density_min         -1.006
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3774
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0246
_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^)+(0.0303P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0569
_refine_ls_wR_factor_ref         0.0569
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3773
_reflns_number_total             3774
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nchem.2836-s2.cif
_cod_data_source_block           sp_tpp_thf_0m
_cod_database_code               1551977
_shelx_estimated_absorpt_t_min   0.453
_shelx_estimated_absorpt_t_max   0.799
_shelx_res_checksum              73318
_shelx_hkl_checksum              9395