Single-Component Molecule-Based Ferrimagnetics
Daisuke Shiomi; Takayasu Kanaya; Kazunobu Sato; Masaki Mito; Kazuyoshi Takeda; Takeji Takui; Journal of the American Chemical Society 123 (2001) 11823–11824; doi:10.1021/ja016827q

data_4115802
_publ_contact_author             'Takeji Takui'
_publ_contact_author_email       takui@sci.osaka-cu.ac.jp
_publ_section_title
;
 Single-Component Molecule-Based Ferrimagnetics
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11823
_journal_page_last               11824
_journal_paper_doi               10.1021/ja016827q
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'C40 H57 N6 O8'
_chemical_formula_weight         749.93
_chemical_name_systematic
; 
4-(1-oxyl-3-oxido-4,4,5,5-tetramethyl-2-imidazolin-2-yl)-benzoic acid
 2,4-bis(1-oxyl-3-oxido-4,4,5,5-tetramethyl-2-imidazolin-2-yl)-phenyl ester
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 100.68(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.16(2)
_cell_length_b                   12.551(9)
_cell_length_c                   17.77(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293.0
_cell_measurement_theta_max      12.2
_cell_measurement_theta_min      10.1
_cell_volume                     7487(15)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 1.5357
_diffrn_measured_fraction_theta_max 1.5357
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10663
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_standards_decay_%        0.65
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.989
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_description       needle
_exptl_crystal_preparation       'ethyl acetate and hexane'
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.31
_refine_ls_extinction_coef       0.0001(2)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.771
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     458
_refine_ls_number_reflns         3746
_refine_ls_R_factor_gt           0.0675
_refine_ls_shift/su_max          0.0356
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.06000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1763
_reflns_number_gt                3746
_reflns_number_total             10138
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ja016827q_s2.cif
_cod_data_source_block           global
_cod_original_cell_volume        7486(13)
_cod_original_formula_sum        'C40 H57 N6 O8 '
_cod_database_code               4115802