New π-extended organic donor containing a stable TEMPO radical as a candidate for conducting magnetic multifunctional materials
Fujiwara, Hideki; Kobayashi, Hayao; Chemical Communications  (1999) 2417–; doi:10.1039/a907363i

data_7110715
_publ_contact_author
;
Dr. Hideki Fujiwara
Institute for Molecular Science,
Myodaiji, Okazaki 444-8585,
Japan
;
_publ_section_title
;
 New \p-extended organic donor containing a stable TEMPO radical as a
 candidate for conducting magnetic multifunctional materials
;
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_page_first              2417
_journal_paper_doi               10.1039/a907363i
_journal_year                    1999
_chemical_formula_sum            'C21 H20 Au1.5 N4 O S8'
_chemical_formula_weight         896.34
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Mon Oct  4 14:38:44 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90.94(3)
_cell_angle_beta                 100.51(2)
_cell_angle_gamma                74.04(2)
_cell_formula_units_Z            2
_cell_length_a                   11.047(3)
_cell_length_b                   18.643(7)
_cell_length_c                   7.433(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      14.8
_cell_measurement_theta_min      13.5
_cell_volume                     1446.2(8)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.06679
_diffrn_orient_matrix_UB_12      -0.02678
_diffrn_orient_matrix_UB_13      0.00166
_diffrn_orient_matrix_UB_21      -0.06622
_diffrn_orient_matrix_UB_22      0.04280
_diffrn_orient_matrix_UB_23      -0.07065
_diffrn_orient_matrix_UB_31      0.01824
_diffrn_orient_matrix_UB_32      -0.02383
_diffrn_orient_matrix_UB_33      -0.11727
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_sigmaI/netI    0.113
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6561
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.14
_diffrn_standards_decay_%        -1.78
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.237
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.610
_exptl_absorpt_correction_type   '\y scans(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    2.058
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             857.00
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.79
_refine_diff_density_min         -1.12
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.829
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           diagonal
_refine_ls_number_constraints    0
_refine_ls_number_parameters     380
_refine_ls_number_reflns         3413
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0458
_refine_ls_shift/esd_max         0.0360
_refine_ls_shift/esd_mean        0.0130
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00004|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0472
_reflns_number_observed          3413
_reflns_number_total             6259
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            907363isup1.cif
_cod_data_source_block           TEMPOET2[Au(CN)2]3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00004|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00004|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C21 H20 Au1.50 N4 O S8 '
_cod_database_code               7110715