Crystal structure of (N^C) cyclometalated Au^III^ diazide at 100K
Levchenko, Volodymyr; Øien-Ødegaard, Sigurd; Wragg, David; Tilset, Mats; Acta Crystallographica Section E 76 (2020) 1725–1727; doi:10.1107/S2056989020012955

data_2243620
_publ_section_title
;
 Crystal structure of (N^C) cyclometalated Au^III^ diazide at 100K
;
_journal_coeditor_code           YK2139
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1725
_journal_page_last               1727
_journal_paper_doi               10.1107/S2056989020012955
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Au (C17 H16 N O4) (N3)2]'
_chemical_formula_moiety         'C17 H16 Au N7 O4'
_chemical_formula_sum            'C17 H16 Au N7 O4'
_chemical_formula_weight         579.33
_chemical_name_systematic
Diazido[5-ethoxycarbonyl-2-(5-ethoxycarbonylpyridin-2-yl)phenyl-\k^2^<i>C</i>^1^,<i>N</i>]gold(III)
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 91.0590(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0788(5)
_cell_length_b                   24.6279(16)
_cell_length_c                   10.5840(7)
_cell_measurement_reflns_used    9519
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.55
_cell_measurement_theta_min      2.54
_cell_volume                     1844.9(2)
_computing_cell_refinement
;
APEX3 (Bruker, 2018)
;
_computing_data_collection
;
APEX3 (Bruker, 2018)
;
_computing_data_reduction
;
APEX3 (Bruker, 2018)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2020)
;
_computing_publication_material
;
enCIFer  (Allen <i>et al.</i>, 2004)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker Photon 100 area detector'
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Photon 100 area detector'
_diffrn_measurement_method       '\w and \f shutterless scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            37671
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.560
_diffrn_reflns_theta_min         2.538
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    8.016
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2018)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.086
_exptl_crystal_description       needle
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.922
_refine_diff_density_min         -1.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         5655
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0175
_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^)+(0.0071P)^2^+3.5107P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0342
_refine_ls_wR_factor_ref         0.0361
_reflns_number_gt                4677
_reflns_number_total             5655
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yk2139sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2243620
_shelx_hkl_checksum              3509
_shelx_res_checksum              59924
_cod_database_fobs_code 2243620