Novel photo-responsive organic spin systems: preparation and properties of norbornadienes and spiropyrans with TEMPO radical substituents
Nakatsuji, Shin’ichi; Ogawa, Yuya; Takeuchi, Soichi; Akutsu, Hiroki; Yamada, Jun-ichi; Naito, Akira; Sudo, Kyoko; Yasuoka, Noritake; Journal of the Chemical Society, Perkin Transactions 2  (2000) 1969–; doi:10.1039/b001993n

data_7213314
_publ_section_title
;
 Novel photo-responsive organic spin systems: preparation and properties
 of norbornadienes and spiropyrans with TEMPO radical substituents
;
_journal_issue                   9
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              1969
_journal_paper_doi               10.1039/b001993n
_journal_year                    2000
_chemical_formula_moiety         'C17 H25 N2 O2 '
_chemical_formula_sum            'C17 H25 N2 O2'
_chemical_formula_weight         289.40
_chemical_name_systematic
;

Quadricyclaue with carboxamide-TEMPO

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Wed May 26 03:56:32 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 105.622(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5297(3)
_cell_length_b                   22.131(3)
_cell_length_c                   9.9543(6)
_cell_measurement_temperature    290
_cell_volume                     1597.5(2)
_computing_cell_refinement       'RIGAKU d*TREK'
_computing_data_collection       'RIGAKU d*TREK'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      290
_diffrn_measurement_device_type  'ADSC Quantum 1'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_sigmaI/netI    0.041
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1195
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.7
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale red'
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             628.00
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.826
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2491
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0889
_refine_ls_shift/su_max          0.0070
_refine_ls_shift/su_mean         0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^) + 0.00360(Fo^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1641
_refine_ls_wR_factor_ref         0.1641
_reflns_number_gt                2491
_reflns_number_total             1195
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            b001993nsup1.cif
_cod_data_source_block           A_TEXRAY.INF_file_is_not_p
_cod_depositor_comments
;
The following automatic conversions were performed:
'_reflns_observed_expression' tag replaced with
'_reflns_threshold_expression' tag as specified in the replacement
file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_site_calc_flags'
tag replaced with '_atom_site_calc_flag' tag as specified in the
replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_type_scat_imag'
tag replaced with '_atom_type_scat_dispersion_imag' tag as specified
in the replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 3137 2015-03-23 15:08:43Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c       '
_cod_original_formula_sum        'C17 H25 N2 O2 '
_cod_database_code               7213314