Bidentated Hydrogen Bond from [O−H···N−N···H−O] to [O-···+H−N−N−H+···-O] Structures in Solids
Akutagawa, Tomoyuki; Uchimaru, Tadafumi; Sakai, Ken-ichi; Hasegawa, Tatsuo; Nakamura, Takayoshi; The Journal of Physical Chemistry B 107 (2003) 6248–; doi:10.1021/jp027219f

data_1507217
_publ_section_title
;
 Bidentated Hydrogen Bond from
 [O&#x2212;H&#x00B7;&#x00B7;&#x00B7;N&#x2212;N&#x00B7;&#x00B7;&#x00B7;H&#x2212;O]
 to
 [O-&#x00B7;&#x00B7;&#x00B7;+H&#x2212;N&#x2212;N&#x2212;H+&#x00B7;&#x00B7;&#x00B7;-O]
 Structures in Solids
;
_journal_issue                   26
_journal_name_full               'The Journal of Physical Chemistry B'
_journal_page_first              6248
_journal_paper_doi               10.1021/jp027219f
_journal_volume                  107
_journal_year                    2003
_chemical_formula_moiety         'C22 H16 N6 O10 '
_chemical_formula_sum            'C22 H16 N6 O10'
_chemical_formula_weight         524.40
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.022(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.9300(4)
_cell_length_b                   19.793(1)
_cell_length_c                   11.6871(7)
_cell_measurement_reflns_used    18062
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.7
_cell_volume                     1139.71(13)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 2.00'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9708
_diffrn_measured_fraction_theta_max 0.9708
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2616
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     183
_refine_ls_number_reflns         1458
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    4099.200    5686.140    1670.010
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0640
_reflns_number_gt                1458
_reflns_number_total             2615
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jp027219fsi20030227_112050.cif
_cod_data_source_block           '_(4_4'-BPY)(2_5-DNP)2'
_cod_original_cell_volume        1139.7(1)
_cod_original_formula_sum        'C22 H16 N6 O10 '
_cod_database_code               1507217