An Ideal One-Dimensional Antiferromagnetic Spin System Observed in Hydrogen-Bonded Naphth[2,3-d]imidazol-2-yl Nitronyl Nitroxide Crystal: The Role of the Hydrogen Bond.
Nagashima, Hideaki; Inoue, Hidenari; Yoshioka, Naoki; The journal of physical chemistry. B 108 (2004) 6144–6151; doi:10.1021/jp035849r

data_1506809
_publ_section_title
;
 An Ideal One-Dimensional Antiferromagnetic Spin System Observed in
 Hydrogen-Bonded Naphth[2,3-d]imidazol-2-yl Nitronyl Nitroxide Crystal:
 The Role of the Hydrogen Bond.
;
_journal_issue                   20
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              6144
_journal_page_last               6151
_journal_paper_doi               10.1021/jp035849r
_journal_volume                  108
_journal_year                    2004
_chemical_formula_moiety         'C18 H19 N4 O2 '
_chemical_formula_sum            'C18 H19 N4 O2'
_chemical_formula_weight         323.37
_chemical_melting_point          502.5(5)
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.515(3)
_cell_length_b                   11.858(3)
_cell_length_c                   10.593(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297.2
_cell_measurement_theta_max      12.0
_cell_measurement_theta_min      10.5
_cell_volume                     1697.6(7)
_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  0.0453
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7114
_diffrn_reflns_theta_max         32.5
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0.79
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.967
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.14
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.83
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     293
_refine_ls_number_reflns         3103
_refine_ls_R_factor_gt           0.041
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0275P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.082
_reflns_number_gt                1407
_reflns_number_total             3103
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            jp035849rsi20040223_111315.cif
_cod_data_source_block           NIm-NN(2004.2.4)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '502-503' was changed to '502.5(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        1697.6(8)
_cod_original_sg_symbol_H-M      'P c a 21     '
_cod_original_formula_sum        'C18 H19 N4 O2 '
_cod_database_code               1506809