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_4504883
_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         'C21 H14 N3 O S '
_chemical_formula_sum            'C21 H14 N3 O S'
_chemical_formula_weight         356.42
_chemical_melting_point          439.0(10)
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.256(5)
_cell_length_b                   33.236(11)
_cell_length_c                   8.387(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(1)
_cell_measurement_theta_max      12.9
_cell_measurement_theta_min      10.1
_cell_volume                     3416(2)
_computing_cell_refinement       WinAFC
_computing_data_collection       WinAFC
_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 1.0
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0113
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4558
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0.18
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.204
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.948
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3922
_refine_ls_R_factor_gt           0.049
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0491P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.137
_reflns_number_gt                1736
_reflns_number_total             3922
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            cg049599vsi20050101_121117.cif
_cod_data_source_block           NSN-f-DPQN
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '438-440' was changed to '439.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3416.1(20)
_cod_original_formula_sum        'C21 H14 N3 O S '
_cod_database_code               4504883