Structural, electrochemical and spectroelectrochemical study on the geometric and electronic structures of [(corrolato)Au(III)](n) (n = 0, +1, -1) complexes.
Sinha, Woormileela; Sommer, Michael G.; van der Meer, Margarethe; Plebst, Sebastian; Sarkar, Biprajit; Kar, Sanjib; Dalton transactions (Cambridge, England : 2003) 45 (2016) 2914–2923; doi:10.1039/c5dt03737a

data_1540675
_publ_section_title
;
 Structural, electrochemical and spectroelectrochemical study on the
 geometric and electronic structures of [(corrolato)Au(III)](n) (n = 0,
 +1, -1) complexes.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2914
_journal_page_last               2923
_journal_paper_doi               10.1039/c5dt03737a
_journal_volume                  45
_journal_year                    2016
_chemical_compound_source        NA
_chemical_formula_moiety         'C51 H33 Au N6 O2'
_chemical_formula_sum            'C51 H33 Au N6 O2'
_chemical_formula_weight         958.83
_chemical_properties_physical    'Light-sensitive, Photo-sensitive'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-06-26 deposited with the CCDC.
2015-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                106.257(3)
_cell_angle_beta                 106.034(3)
_cell_angle_gamma                95.639(3)
_cell_formula_units_Z            2
_cell_length_a                   8.6926(9)
_cell_length_b                   15.5671(16)
_cell_length_c                   15.6537(16)
_cell_measurement_reflns_used    6025
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      2.29
_cell_volume                     1918.7(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0664
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16606
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    3.887
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             952
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dichloromethane'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.998
_refine_diff_density_min         -2.131
_refine_diff_density_rms         0.282
_refine_ls_extinction_coef       0.0058(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         6891
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0804P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1195
_reflns_number_gt                5692
_reflns_number_total             6891
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c5dt03737a2.cif
_cod_data_source_block           s_kar_aw4c_1r_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 1540675.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1540675