Metamagnetic Behavior Observed in Purely Organic 5-Azaindol-2-yl Nitronyl Nitroxide Brick-Wall Architecture
Nagashima, Hideaki; Fujita, Shin'ya; Inoue, Hidenari; Yoshioka, Naoki; Crystal Growth & Design 4 (2004) 19–; doi:10.1021/cg0341205

data_4505286
_publ_section_title
;
 Metamagnetic Behavior Observed in Purely Organic 5-Azaindol-2-yl Nitronyl
 Nitroxide Brick-Wall Architecture
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              19
_journal_paper_doi               10.1021/cg0341205
_journal_volume                  4
_journal_year                    2004
_chemical_formula_moiety         'C14 H17 N4 O2 '
_chemical_formula_sum            'C14 H17 N4 O2'
_chemical_formula_weight         273.31
_chemical_melting_point          474(5)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 109.31(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.537(3)
_cell_length_b                   9.918(1)
_cell_length_c                   11.304(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297.2
_cell_measurement_theta_max      12.9
_cell_measurement_theta_min      10.1
_cell_volume                     1432.3(4)
_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_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3634
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.959
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            dark-blue
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.00
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3291
_refine_ls_R_factor_gt           0.045
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0752P)^2^+0.1732P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.141
_reflns_number_gt                2230
_reflns_number_total             3291
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            cg0341205si20030827_083933.cif
_cod_data_source_block           5NIn-NN
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '469-479' was changed to '474(5)' -
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        1432.2(5)
_cod_original_formula_sum        'C14 H17 N4 O2 '
_cod_database_code               4505286