Clustering of molecular spins in the crystals of nitronylnitroxide and iminonitroxide triradicals based on benzene-1,3,5-triyl frameworks
Kanzaki, Yuki; Shiomi, Daisuke; Kaneda, Chika; Ise, Tomoaki; Sato, Kazunobu; Takui, Takeji; Journal of Materials Chemistry 16 (2006) 2064–; doi:10.1039/b518416a

data_7203248
_publ_section_title
;
 Clustering of molecular spins in the crystals of nitronylnitroxide and
 iminonitroxide triradicals based on benzene-1,3,5-triyl frameworks
;
_journal_issue                   21
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2064
_journal_paper_doi               10.1039/b518416a
_journal_volume                  16
_journal_year                    2006
_chemical_formula_moiety         'C34.50 H44 Cl N6 O8 '
_chemical_formula_sum            'C34.5 H44 Cl N6 O8'
_chemical_formula_weight         706.22
_chemical_name_common
;

4-(1',3'-oxyl-4',4',5',5'-tetramethyl-imidazolin-2'-yl)-

benzoic acid 3,5-bis-(1'',3''-oxyl-4'',4'',5'',5''-tetramethyl-

imidazolin-2''-yl)-phenyl ester

;
_chemical_name_systematic
;

4-(1',3'-oxyl-4',4',5',5'-tetramethyl-imidazolin-2'-yl)-benzoic acid 3,5-bis-

(1'',3''-oxyl-4'',4'',5'',5''-tetramethyl-imidazolin-2''-yl)-phenyl ester

;
_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_method           'by CrystalStructure v3.6.0'
_cell_angle_alpha                74.85(2)
_cell_angle_beta                 78.45(2)
_cell_angle_gamma                68.70(2)
_cell_formula_units_Z            2
_cell_length_a                   11.390(1)
_cell_length_b                   12.091(2)
_cell_length_c                   14.386(3)
_cell_measurement_reflns_used    4670
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      4.1
_cell_volume                     1769.5(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9460
_diffrn_measured_fraction_theta_max 0.9460
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34376
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.167
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             748.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.71
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     494
_refine_ls_number_reflns         4200
_refine_ls_R_factor_gt           0.0720
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0096Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2190
_reflns_number_gt                4200
_reflns_number_total             7672
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b518416a.txt
_cod_data_source_block           JMC_Kanzaki_051229
_cod_original_cell_volume        1769.4(5)
_cod_original_formula_sum        'C34.50 H44 Cl N6 O8 '
_cod_database_code               7203248