Oxidation of photochromic spirooxazines by coinage metal cations. Part II. Oxidation by gold(III) compounds and synthesis of gold colloids
Pawel Uznanski; Catherine Amiens; Manuel Bardaji; Bruno Donnadieu; Yannick Coppel; Bruno Chaudret; Antonio Laguna; New J. Chem. 25 (2001) 1495–1499; doi:10.1039/b105447n

data_7051202
_publ_section_title
;
 Oxidation of photochromic spirooxazines by coinage metal cations. Part
 II. Oxidation by gold(III) compounds and synthesis of gold colloids
;
_journal_issue                   12
_journal_name_full               'New J. Chem.'
_journal_page_first              1495
_journal_page_last               1499
_journal_paper_doi               10.1039/b105447n
_journal_volume                  25
_journal_year                    2001
_chemical_formula_sum            'C22 H18 Au Cl3 N O'
_chemical_formula_weight         629.70
_space_group_IT_number           2
_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
_cell_angle_alpha                114.178(13)
_cell_angle_beta                 97.965(15)
_cell_angle_gamma                98.965(14)
_cell_formula_units_Z            4
_cell_length_a                   12.5891(16)
_cell_length_b                   13.6746(15)
_cell_length_c                   14.2577(18)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      48.1
_cell_measurement_theta_min      3.5
_cell_volume                     2155.3(6)
_computing_cell_refinement
;
Stoe and Cie (1996) IPDS Manual. Version 2.75 Stoe and Cie, Darmstadt, 
Germany
;
_computing_data_collection
;
Stoe and Cie (1996) IPDS Manual. Version 2.75 Stoe and Cie, Darmstadt, 
Germany
;
_computing_data_reduction
;
Stoe and Cie (1996) IPDS Manual. Version 2.75 Stoe and Cie, Darmstadt, 
Germany
;
_computing_molecular_graphics
;
Zsolnai,L.(1997). ZORTEP.Molecular Graphics Program.University of Heidelberg,
Germany.
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
Altomare, A., Cascarano, G., Giacovazzo G., Guagliardi A., Burla M.C., 
Polidori, G.  & Camalli, M. (1994) SIR92 - a program for automatic solution of 
crystal structures by direct methods. J. Appl. Cryst. (27), 435.
;
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type
;
Stoe and Cie (1996) IPDS Manual. Version 2.75. Stoe and Cie, Darmstadt, 
Germany
;
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_av_sigmaI/netI    0.0893
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15984
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.74
_diffrn_standards_number         200
_exptl_absorpt_coefficient_mu    7.214
_exptl_absorpt_correction_T_max  0.77
_exptl_absorpt_correction_T_min  0.35
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.94
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.080
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.873
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         5839
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.873
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0287P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0737
_reflns_number_gt                3664
_reflns_number_total             5839
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b105447n.txt
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2155.3(5)
_cod_original_formula_sum        C22H18NOAuCl3
_cod_database_code               7051202