Structure of 2-(2'-thienyl)pyridine at 193 K
Ghosh, R.; Simonsen, S. H.; Acta Crystallographica Section C 49 (1993) 1031–1032; doi:10.1107/S0108270192011867

data_2001746
_publ_contact_author
;
    Prof. S. H. Simonsen
    Department of Chemistry
    University of Texas at Austin
    Austin, TX 78712, USA
;
_publ_section_title
;
 Structure of 2-(2'-thienyl)pyridine at 193 K
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1031
_journal_page_last               1032
_journal_paper_doi               10.1107/S0108270192011867
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C9 H7 N1 S1'
_chemical_formula_sum            'C9 H7 N S'
_chemical_formula_weight         161.22
_chemical_name_systematic        2-(2'-Thienyl)pyridine
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.769(3)
_cell_length_b                   8.793(3)
_cell_length_c                   15.695(6)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    193
_cell_measurement_theta_max      30.06
_cell_measurement_theta_min      18.66
_cell_volume                     796.2(6)
_computing_cell_refinement       'SHELXTL-Plus (Sheldrick, 1991)'
_computing_data_collection       'SHELXTL-Plus (Sheldrick, 1991)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1991)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXTL-Plus (Sheldrick, 1991)'
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1991)'
_diffrn_ambient_temperature      193
_diffrn_measurement_device       'Nicolet P3 diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0086
_diffrn_reflns_av_sigmaI/netI    0.023
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            2237
_diffrn_reflns_theta_max         55.0
_diffrn_reflns_theta_min         4.0
_diffrn_standards_decay_%        1.28
_diffrn_standards_interval_count 96
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.32
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.16
_refine_ls_extinction_coef       0.0012
_refine_ls_extinction_method     'F* = F[1+0.002\cF^2^/sin(2\q)]^-1/4^'
_refine_ls_goodness_of_fit_all   1.9195
_refine_ls_goodness_of_fit_obs   1.9613
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1023
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_obs          0.0349
_refine_ls_shift/esd_max         0.065
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0004F^2^)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0509
_refine_ls_wR_factor_obs         0.0499
_reflns_number_observed          1023
_reflns_number_total             1099
_reflns_observed_criterion       F>4.0\s(F)
_cod_data_source_file            st1039.cif
_cod_data_source_block           default
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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 'calc w=1/(\s^2^(F)+0.0004F^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)+0.0004F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C9 H7 N1 S1'
_cod_database_code               2001746