4,4'-Dimethyl-2,2'-bipyridine 1,1'-Dioxide
Kanno, H.; Iijima, K.; Acta Crystallographica Section C 53 (1997) 498–499; doi:10.1107/S010827019601548X

data_2006080
_publ_contact_author
;  Dr Kinya Iijima
   Department of Chemistry
   Faculty of Science
   Shizuoka University
   836 Oya, Shizuoka 422
   Japan
;
_publ_section_title
;
 4,4'-Dimethyl-2,2'-bipyridine 1,1'-Dioxide
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              498
_journal_page_last               499
_journal_paper_doi               10.1107/S010827019601548X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C12 H12 N2 O2'
_chemical_formula_weight         216.24
_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           'International Tables (1974)'
_cell_angle_alpha                90.00(0)
_cell_angle_beta                 107.09(3)
_cell_angle_gamma                90.00(0)
_cell_formula_units_Z            4
_cell_length_a                   11.232(4)
_cell_length_b                   9.175(3)
_cell_length_c                   10.444(4)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    298
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      14.3
_cell_volume                     1028.8(7)
_computing_cell_refinement       'MXC Software'
_computing_data_collection       'MXC Software (MAC Science, 1989)'
_computing_data_reduction        'Crystan (Gilmore & Brown, 1988)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965), 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           'Mo K\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1328
_diffrn_reflns_theta_max         26.43
_diffrn_standards_decay_%        ' < 2 '
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_meas      1.38
_exptl_crystal_density_method
' flotation in a mixture of benzene and carbon tetrachloride'
_exptl_crystal_description       Needle
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   1.590
_refine_ls_hydrogen_treatment    'H atoms not refined '
_refine_ls_number_parameters     73
_refine_ls_number_reflns         948
_refine_ls_R_factor_obs          0.0572
_refine_ls_shift/esd_max         0.0025
_refine_ls_shift/esd_mean        0.0004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~)+0.0005F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0585
_reflns_number_observed          948
_reflns_number_total             1087
_reflns_observed_criterion       'refl observed if I > 1.25 \s(I) '
_cod_data_source_file            oh1103.cif
_cod_data_source_block           dm-bpdo
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w =
1/[\s^2^(F~o~)+0.0005F~o~^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(F~o~)+0.0005F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C12 H12 O2 N2'
_cod_database_code               2006080