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_7213016
_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, C9 H18 N O '
_chemical_formula_sum            'C21 H18 F4 N5 O'
_chemical_formula_weight         432.40
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Mon Jan 25 23:26:10 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 93.70(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.985(2)
_cell_length_b                   14.407(4)
_cell_length_c                   20.427(3)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      29.4
_cell_measurement_theta_min      23.1
_cell_volume                     2051.3(9)
_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    MITHRIL90
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.01012
_diffrn_orient_matrix_UB_12      -0.04859
_diffrn_orient_matrix_UB_13      0.03501
_diffrn_orient_matrix_UB_21      0.05484
_diffrn_orient_matrix_UB_22      -0.04436
_diffrn_orient_matrix_UB_23      -0.03146
_diffrn_orient_matrix_UB_31      0.13218
_diffrn_orient_matrix_UB_32      0.02212
_diffrn_orient_matrix_UB_33      0.01381
_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  0.030
_diffrn_reflns_av_sigmaI/netI    0.000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            3482
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         60.09
_diffrn_reflns_theta_min         3.13
_diffrn_standards_decay_%        -4.60
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.958
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             892.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   3.050
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     280
_refine_ls_number_reflns         1762
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0590
_refine_ls_shift/esd_max         0.0280
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00000|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0470
_reflns_number_observed          1762
_reflns_number_total             3188
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            900295bsup1.cif
_cod_data_source_block           complex_11
_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) +
0.00000|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) + 0.00000|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2051.4(7)
_cod_original_sg_symbol_H-M      'P 21/n       '
_cod_original_formula_sum        'C21 H18 F4 N5 O '
_cod_database_code               7213016