An Enantiopair of Organic Ferromagnet Crystals Based on Helical Molecular Packing of Achiral Organic Radicals
Shiomi, Daisuke; Kanzaki, Yuki; Okada, Sho; Arima, Ryosuke; Miyazaki, Yuji; Inaba, Akira; Tanaka, Rika; Sato, Kazunobu; Takui, Takeji; The Journal of Physical Chemistry Letters 2 (2011) 3036–; doi:10.1021/jz2014105

data_8000081
_publ_section_title
;
 An Enantiopair of Organic Ferromagnet Crystals Based on Helical Molecular
 Packing of Achiral Organic Radicals
;
_journal_issue                   24
_journal_name_full               'The Journal of Physical Chemistry Letters'
_journal_page_first              3036
_journal_paper_doi               10.1021/jz2014105
_journal_volume                  2
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C13 H15 N4 O6'
_chemical_formula_sum            'C13 H15 N4 O6'
_chemical_formula_weight         323.29
_space_group_IT_number           76
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      76
_symmetry_space_group_name_Hall  'P 4w'
_symmetry_space_group_name_H-M   'P 41'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6905(4)
_cell_length_b                   10.6905(4)
_cell_length_c                   12.9823(4)
_cell_measurement_reflns_used    20167
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      66.6
_cell_measurement_theta_min      3.4
_cell_volume                     1483.71(9)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_detector       'Imaging Plate'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0115
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17135
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        68.21
_diffrn_reflns_theta_max         68.21
_diffrn_reflns_theta_min         4.14
_diffrn_source_current           100.0000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    0.996
_exptl_absorpt_correction_T_max  0.7219
_exptl_absorpt_correction_T_min  0.6628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             676
_exptl_crystal_preparation
;
mounted on a glass fiber with epoxy resin and 
placed in air at room temperature'
;
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.172
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.20(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         2647
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0638P)^2^+0.0866P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0905
_reflns_number_gt                2608
_reflns_number_total             2647
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jz2014105_si_001.cif
_cod_data_source_block           DNkan
_cod_original_sg_symbol_Hall     'P 4w '
_cod_original_sg_symbol_H-M      P41
_cod_database_code               8000081