Phenol-substituted nitronyl nitroxide biradicals with a triplet (S = 1) ground state
Hase, Syuichiro; Shiomi, Daisuke; Sato, Kazunobu; Takui, Takeji; Journal of Materials Chemistry 11 (2001) 756–; doi:10.1039/b007316o

data_7204036
_publ_section_title
;
 Phenol-substituted nitronyl nitroxide biradicals with a triplet (S =
 1) ground state
;
_journal_issue                   3
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              756
_journal_paper_doi               10.1039/b007316o
_journal_volume                  11
_journal_year                    2001
_chemical_formula_sum            'C45 H66 N8 O11'
_chemical_formula_weight         895.06
_chemical_name_systematic
; 
4-methyl-2,6-bis(1-oxyl-3-oxide-4,4,5,5-tetramethyl-2-imidazolin-2-yl)
phenol 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.206(4)
_cell_length_b                   40.405(4)
_cell_length_c                   11.888(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      28.8
_cell_measurement_theta_min      23.9
_cell_volume                     9706(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9989
_diffrn_measured_fraction_theta_max 0.9989
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.159
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7232
_diffrn_reflns_theta_full        60.10
_diffrn_reflns_theta_max         60.10
_diffrn_standards_decay_%        1.89
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.968
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.34
_refine_ls_extinction_coef       0.0025(3)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.816
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     558
_refine_ls_number_reflns         3310
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.4122
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.04000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1428
_reflns_number_gt                3310
_reflns_number_total             7230
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            b007316o.txt
_cod_data_source_block           global
_cod_original_cell_volume        9705(3)
_cod_original_sg_symbol_H-M      'P 21/b 21/c 21/a'
_cod_original_formula_sum        'C45 H66 N8 O11 '
_cod_database_code               7204036