3-Selenocyanatopyridine
Dunne, S. J.; Summers, L. A.; von Nagy-Felsobuki, E. I.; Mackay, M. F.; Acta Crystallographica Section C 50 (1994) 971–974; doi:10.1107/S0108270193013927

data_2009756
_publ_section_title
;
 3-Selenocyanatopyridine
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              971
_journal_page_last               974
_journal_paper_doi               10.1107/S0108270193013927
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C6 H4 N2 Se'
_chemical_formula_sum            'C6 H4 N2 Se'
_chemical_formula_weight         183.1
_chemical_name_systematic
;
3-selenocyanatopyridine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 108.160(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.7100(10)
_cell_length_b                   8.1320(10)
_cell_length_c                   11.024(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291.0(10)
_cell_measurement_theta_max      39
_cell_measurement_theta_min      23
_cell_volume                     656.75(17)
_computing_cell_refinement       'Rigaku-AFC software'
_computing_data_collection       'Rigaku-AFC software'
_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           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  .028
_diffrn_reflns_av_sigmaI/netI    0
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1246
_diffrn_reflns_theta_max         65.0
_diffrn_reflns_theta_min         8.44
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.13
_exptl_absorpt_correction_T_max  .370
_exptl_absorpt_correction_T_min  .208
_exptl_absorpt_correction_type   'SHELX76 gaussian (Sheldrick, 1976)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.851
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.090
_refine_diff_density_max         .58
_refine_diff_density_min         -.68
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_method     'SHELX76 (Sheldrick, 1976)'
_refine_ls_goodness_of_fit_obs   2.82
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     85
_refine_ls_number_reflns         752
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .038
_refine_ls_shift/esd_max         .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.00035F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .058
_reflns_number_observed          752
_reflns_number_total             1032
_reflns_observed_criterion       F>10.0\sF
_cod_data_source_file            as1090.cif
_cod_data_source_block           TOZ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 9 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.00035F^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) +
0.00035F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        656.8(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2009756