Coexistence of an antiferromagnetically coupled dimer and isolated paramagnetic spin in 4-azaindol-2-yl nitronyl nitroxide crystalElectronic supplementary information available: final atomic positions, calculated atomic spin population, calculated optimized structure of 2 and the dimeric structures used to calculate J. See http://www.rsc.org/suppdata/nj/b2/b210820h/
Nagashima, Hideaki; Hashimoto, Noriko; Inoue, Hidenari; Yoshioka, Naoki; New Journal of Chemistry 27 (2003) 805–; doi:10.1039/b210820h

data_7050502
_publ_section_title
;
 Coexistence of an antiferromagnetically coupled dimer and isolated
 paramagnetic spin in 4-azaindol-2-yl nitronyl nitroxide
 crystalElectronic supplementary information available: final atomic
 positions, calculated atomic spin population, calculated optimized
 structure of 2 and the dimeric structures used to calculate J. See
 http://www.rsc.org/suppdata/nj/b2/b210820h/
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              805
_journal_paper_doi               10.1039/b210820h
_journal_volume                  27
_journal_year                    2003
_chemical_formula_moiety         'C14 H17 N4 O2 '
_chemical_formula_sum            'C14 H17 N4 O2'
_chemical_formula_weight         273.31
_chemical_melting_point          192.0(10)
_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_date             'Mon Dec 17 17:56:08 2001'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 116.880(7)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   19.426(2)
_cell_length_b                   14.881(3)
_cell_length_c                   21.824(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297.2
_cell_measurement_theta_max      13.1
_cell_measurement_theta_min      10.1
_cell_volume                     5627.2(14)
_computing_cell_refinement       WinAFC
_computing_data_collection       WinAFC
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SIR92
_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  0.0156
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            7361
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        0.20
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            dark-blue
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_refine_diff_density_max         1.14
_refine_diff_density_min         -0.18
_refine_ls_extinction_coef       0.0111(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     497
_refine_ls_number_reflns         4365
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.0450
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0926P)^2^+1.6789P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1667
_reflns_number_gt                4365
_reflns_number_total             6454
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            b210820h.txt
_cod_data_source_block           4NIn-NN
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '191-193' was changed to '192.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        5627.3(13)
_cod_original_formula_sum        'C14 H17 N4 O2 '
_cod_database_code               7050502