CT complexes based on TEMPO radicals
Nakatsuji, Shin'ichi; Takai, Atsushi; Nishikawa, Kazuyoshi; Morimoto, Yukio; Yasuoka, Noritake; Suzuki, Kazuya; Enoki, Toshiaki; Anzai, Hiroyuki; Journal of Materials Chemistry 9 (1999) 1747–; doi:10.1039/a900295b

data_7213018
_publ_contact_author
;
  Shin'ichi Nakatsuji
  Depertment of Material Science
  Faculity of Science
  Kanaji 1475-2, Kamigori, Hyogo 678-1297, Japan
;
_publ_section_title
;
 CT complexes based on TEMPO radicals
;
_journal_issue                   8
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1747
_journal_paper_doi               10.1039/a900295b
_journal_volume                  9
_journal_year                    1999
_chemical_formula_moiety         'C12 F4 N4, C12 H23 N2 O '
_chemical_formula_sum            'C24 H23 F4 N6 O'
_chemical_formula_weight         487.48
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             'Tue Jan 26 18:31:19 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 103.987(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.309(2)
_cell_length_b                   20.265(3)
_cell_length_c                   13.452(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      20.8
_cell_volume                     5372.2(11)
_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    'DIRDIF92 (ORIENT)'
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.04903
_diffrn_orient_matrix_UB_12      0.01265
_diffrn_orient_matrix_UB_13      -0.01593
_diffrn_orient_matrix_UB_21      -0.00274
_diffrn_orient_matrix_UB_22      -0.01488
_diffrn_orient_matrix_UB_23      0.06976
_diffrn_orient_matrix_UB_31      0.01279
_diffrn_orient_matrix_UB_32      0.04532
_diffrn_orient_matrix_UB_33      0.02736
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_av_sigmaI/netI    0.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4256
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         60.02
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        -0.75
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.904
_exptl_absorpt_correction_type   '\y scans(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2024.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.98
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   3.152
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     316
_refine_ls_number_reflns         2049
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0975
_refine_ls_shift/esd_max         0.0020
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00090|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1514
_reflns_number_observed          2049
_reflns_number_total             4123
_reflns_observed_criterion       >2.0sigma(I)
_cod_data_source_file            900295bsup1.cif
_cod_data_source_block           complex_19
_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) +
0.00090|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) + 0.00090|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5372.1(10)
_cod_original_sg_symbol_H-M      'C 2/c        '
_cod_original_formula_sum        'C24 H23 F4 N6 O '
_cod_database_code               7213018