2,2'-Oxybispyridine and 2,2'-Selenobispyridine
Dunne, S. J.; von Nagy-Felsobuki, E. I.; Mackay, M. F.; Acta Crystallographica Section C 51 (1995) 1454–1457; doi:10.1107/S010827019500014X

data_2003695
_publ_section_title
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 2,2'-Oxybispyridine and 2,2'-Selenobispyridine
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_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1454
_journal_page_last               1457
_journal_paper_doi               10.1107/S010827019500014X
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C10 H8 N2 Se'
_chemical_formula_sum            'C10 H8 N2 Se'
_chemical_formula_weight         235.2
_chemical_name_systematic
;
2,2'-Selenobispyridine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 113.10(1)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.370(1)
_cell_length_b                   5.977(1)
_cell_length_c                   13.909(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291(1)
_cell_measurement_theta_max      38
_cell_measurement_theta_min      20
_cell_volume                     945.9(2)
_computing_cell_refinement       'Rigaku-AFC Software'
_computing_data_collection       'Rigaku-AFC Software (1974)'
_computing_data_reduction        'Rigaku-AFC Software'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'Xtal3.0 (Hall & Stewart, 1990)'
_computing_structure_refinement  SHELX76
_computing_structure_solution    'SHELX76 (Sheldrick, 1976)'
_diffrn_ambient_temperature      291.0(10)
_diffrn_measurement_device       'Rigaku-AFC diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Copper K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  .018
_diffrn_reflns_av_sigmaI/netI    0
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1656
_diffrn_reflns_theta_max         65.0
_diffrn_reflns_theta_min         7.0
_diffrn_standards_decay_%        <3.4
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.09
_exptl_absorpt_correction_T_max  .404
_exptl_absorpt_correction_T_min  .241
_exptl_absorpt_correction_type   'Gaussian (Sheldrick, 1976)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.26
_refine_diff_density_max         .56
_refine_diff_density_min         -.58
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       '2.27(7) x 10^-6^'
_refine_ls_extinction_method     'SHELX76 (Sheldrick, 1976)'
_refine_ls_goodness_of_fit_obs   3.71
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1313
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .041
_refine_ls_shift/esd_max         .005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.00015F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .056
_reflns_number_observed          1313
_reflns_number_total             1585
_reflns_observed_criterion       I>3.5\sI
_cod_data_source_file            kh1016.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.00015F^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)+0.00015F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        945.9(4)
_cod_original_sg_symbol_H-M      P21/a
_cod_database_code               2003695