Formation of a One-Dimensional Stacking Structure of π-Conjugated Nitroxyl Radical Bearing a 1,2,5-Thiadiazole Ring and Its Magnetic Property
Yao, Masaru; Asakura, Satoshi; Abe, Masahiro; Inoue, Hidenari; Yoshioka, Naoki; Crystal Growth & Design 5 (2005) 413–; doi:10.1021/cg049599v

data_4504884
_publ_section_title
;
 Formation of a One-Dimensional Stacking Structure of \p-Conjugated
 Nitroxyl Radical Bearing a 1,2,5-Thiadiazole Ring and Its Magnetic
 Property
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              413
_journal_paper_doi               10.1021/cg049599v
_journal_volume                  5
_journal_year                    2005
_chemical_formula_moiety         'C25 H18 N O '
_chemical_formula_sum            'C25 H18 N O'
_chemical_formula_weight         348.42
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.916(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.173(1)
_cell_length_b                   12.536(2)
_cell_length_c                   13.026(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(1)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      29.6
_cell_volume                     1824.2(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_molecular_graphics    ORTEP
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 0.93
_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  0.0329
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3674
_diffrn_reflns_theta_full        75.0
_diffrn_reflns_theta_max         75.0
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0.14
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.601
_exptl_absorpt_correction_T_max  0.740
_exptl_absorpt_correction_T_min  0.689
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.18
_refine_ls_extinction_coef       0.0032(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97(Sheldrick,1997)
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3506
_refine_ls_R_factor_gt           0.044
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0591P)^2^+0.4718P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.128
_reflns_number_gt                3058
_reflns_number_total             3506
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            cg049599vsi20050101_121132.cif
_cod_data_source_block           DPB(f)QN
_cod_original_cell_volume        1824.3(4)
_cod_original_formula_sum        'C25 H18 N O '
_cod_database_code               4504884