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_7203249
_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 H43 Cl N6 O5 '
_chemical_formula_sum            'C34.5 H43 Cl N6 O5'
_chemical_formula_weight         657.21
_chemical_name_common
;

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

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

phenyl ester

;
_chemical_name_systematic
;

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

(1''-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                74.99(2)
_cell_angle_beta                 78.72(3)
_cell_angle_gamma                69.63(2)
_cell_formula_units_Z            2
_cell_length_a                   11.280(7)
_cell_length_b                   11.995(7)
_cell_length_c                   14.345(9)
_cell_measurement_reflns_used    2866
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      4.2
_cell_volume                     1745.5(19)
_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 0.9913
_diffrn_measured_fraction_theta_max 0.9913
_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  0.075
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14421
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.158
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             698.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     487
_refine_ls_number_reflns         3942
_refine_ls_R_factor_gt           0.0990
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 3.0000\s(Fo^2^) + 0.5000]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1660
_reflns_number_gt                3942
_reflns_number_total             9195
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b518416a.txt
_cod_data_source_block           135triIN_JMC
_cod_original_cell_volume        1745.4(18)
_cod_original_formula_sum        'C34.50 H43 Cl N6 O5 '
_cod_database_code               7203249