Syntheses and structures of two [Au(I)PPh3]-complexes with 2-aceneoxazolethiolates as ligands
Christoph Partes; Bodach, Alexander; Fink, Lothar; Zeitschrift für Kristallographie 231 (2016) 709–714; doi:

data_8104524
_publ_contact_author_address
;
Institute of Inorganic and Analytical Chemistry
Max-von-Laue-Str. 7
60438 Frankfurt am Main
Germany
;
_publ_contact_author_email       fink@chemie.uni-frankfurt.de
_publ_contact_author_name        'Dr Lothar Fink'
_publ_contact_author_phone       '+49 69 798 29123'
_publ_section_title
;
 Syntheses and structures of two [Au(I)PPh3]-complexes with
 2-aceneoxazolethiolates as ligands
;
_journal_issue                   12
_journal_name_full               'Zeitschrift f\"ur Kristallographie'
_journal_page_first              709
_journal_page_last               714
_journal_volume                  231
_journal_year                    2016
_chemical_formula_iupac          'C33 H23 Au N O P S'
_chemical_formula_moiety         'C33 H23 Au N O P S'
_chemical_formula_structural     'C33 H23 Au N O P S'
_chemical_formula_sum            'C33 H23 Au N O P S'
_chemical_formula_weight         709.56
_chemical_name_common            '[Au(MAOx)(PPh3)]'
_chemical_name_systematic
;
[(2-Anthracenoxazolthiolato)(triphenylphosphine)gold(I)]
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.92153(20)
_cell_length_b                   15.67830(10)
_cell_length_c                   6.749480(48)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    300
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     2743.03(3)
_computing_cell_refinement       'DASH (David <i> et al.</i> , 2004)'
_computing_data_collection       'STOE WINXPOW (STOE & Cie GmbH, 2004)'
_computing_data_reduction        'DASH (David <i>et al.</i>, 2004)'
_computing_molecular_graphics    'MERCURY (Macrea <i>et al.</i>)'
_computing_structure_refinement  'TOPAS (Coelho, 2007)'
_computing_structure_solution    'DASH (David <i>et al.</i>, 2004)'
_diffrn_ambient_temperature      300
_diffrn_detector_type            'lin psd'
_diffrn_measurement_device_type  'STOE Stadi-P'
_diffrn_radiation_monochromator  'primary focussing, Ge 111'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54060
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_F_000             272.0
_pd_instr_location               ' ?'
_pd_meas_2theta_range_max        99.99
_pd_meas_2theta_range_min        3.30
_pd_meas_scan_method             step
_pd_proc_2theta_range_max        99.99
_pd_proc_2theta_range_min        3.30
_pd_proc_info_excluded_regions   10.25-10.55
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function
;
modified spherical harmonics( LIT?!)
;
_pd_proc_ls_prof_R_factor        0.02258
_pd_proc_ls_prof_wR_expected     0.02053
_pd_proc_ls_prof_wR_factor       0.02852
_pd_spec_mounting
;
Specimen was sealed in a 0.7 mm diameter borosilicate glass capillary 
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              12
_pd_spec_size_equat              0.7
_pd_spec_size_thick              0.7
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.389
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    1
_refine_ls_number_parameters     229
_refine_ls_number_restraints     180
_refine_ls_R_I_factor            0.01288
_refine_ls_weighting_details     w=1/\s(Y~obs~)^2^
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            cod_AuPPh3maox_checkcif.cif
_cod_data_source_block           '[Au(MAOx)(PPh3)]'
_cod_depositor_comments
;
 Removing the '_space_group' data item since it was not found in the core CIF
 dictionary and the same information was already provided in the official
 space group data items. No information was lost by removing this data item.

 Antanas Vaitkus,
 2017-03-06
;
_cod_original_cell_volume        2743.026(34)
_cod_original_sg_symbol_Hall     P2ac2ab
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               8104524