2,2'-Bipyridine 1,1'-Dioxide
Kanno, Hideaki; Omotera, Yasuyoshi; Iijima, Kinya; Acta Crystallographica Section C 54 (1998) 149–151; doi:10.1107/S0108270197013814

data_2006903
_publ_section_title
;
 2,2'-Bipyridine 1,1'-Dioxide
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              149
_journal_page_last               151
_journal_paper_doi               10.1107/S0108270197013814
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C10 H8 N2 O2'
_chemical_formula_sum            'C10 H8 N2 O2'
_chemical_formula_weight         188.19
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_audit_creation_method           'manual editing of form.cif'
_cell_angle_alpha                90
_cell_angle_beta                 104.67(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.616(4)
_cell_length_b                   5.336(2)
_cell_length_c                   12.571(4)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    294
_cell_measurement_theta_max      17.4
_cell_measurement_theta_min      15.6
_cell_volume                     818.7(5)
_computing_cell_refinement       'MXC (MacScience Co. Ltd, 1989)'
_computing_data_collection       MXC
_computing_data_reduction        'CRYSTAN (Gilmore & Brown, 1988)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965) in CRYSTAN'
_computing_publication_material  CRYSTAN
_computing_structure_refinement  CRYSTAN
_computing_structure_solution    CRYSTAN
_diffrn_measurement_device       'Mac Science MXC3'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
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_diffrn_standards_decay_%        <1%
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_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_meas      1.53
_exptl_crystal_density_method
'flotation in a mixture of chloroform and 1,2-dibromoethane'
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
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_refine_diff_density_max         0.23
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.836
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     64
_refine_ls_number_reflns         839
_refine_ls_R_factor_gt           0.056
_refine_ls_shift/su_max          0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0005F^2^]'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     I>1.25\s(I)
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