#------------------------------------------------------------------------------ #$Date: 2012-02-03 17:16:24 +0000 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/62/2006220.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2006220 loop_ _publ_author_name 'Nerenz, Heiko' 'Grahn, Walter' 'Jones, Peter G.' _publ_section_title ; Thieno[2,3-c]pyridine, the First Structure of a Thienopyridine ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 787 _journal_page_last 789 _journal_volume 53 _journal_year 1997 _chemical_formula_sum 'C7 H5 N S' _chemical_formula_weight 135.18 _chemical_name_systematic ; Thieno[2,3-c]pyridine ; _space_group_IT_number 61 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _audit_creation_method SHELXL _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 8 _cell_length_a 5.7618(6) _cell_length_b 14.4939(18) _cell_length_c 14.5031(18) _cell_measurement_reflns_used 63 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 12.5 _cell_measurement_theta_min 4 _cell_volume 1211.2(2) _computing_cell_refinement XSCANS _computing_data_collection 'XSCANS (Fait, 1991)' _computing_data_reduction XSCANS _computing_molecular_graphics 'XP (Siemens, 1994)' _computing_publication_material SHELXL93 _computing_structure_refinement 'SHELXL93 (Sheldrick, 1993)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1990)' _diffrn_ambient_temperature 173(2) _diffrn_measurement_device 'Siemens P4' _diffrn_measurement_method \w-scans _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0202 _diffrn_reflns_av_sigmaI/netI 0.0206 _diffrn_reflns_limit_h_max 0 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 2569 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_theta_min 3.14 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 247 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.420 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.483 _exptl_crystal_density_meas 'not measured' _exptl_crystal_description tablet _exptl_crystal_F_000 560 _exptl_crystal_size_max 0.8 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.15 _refine_diff_density_max 0.275 _refine_diff_density_min -0.230 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 1.060 _refine_ls_goodness_of_fit_obs 1.139 _refine_ls_hydrogen_treatment 'H atoms riding' _refine_ls_matrix_type full _refine_ls_number_parameters 82 _refine_ls_number_reflns 1391 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.060 _refine_ls_restrained_S_obs 1.139 _refine_ls_R_factor_all 0.0329 _refine_ls_R_factor_obs .0263 _refine_ls_shift/esd_max 0.000 _refine_ls_shift/esd_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme 'calc w = 1/[\s^2^(Fo^2^)+(0.0457P)^2^+0.1230P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_wR_factor_all 0.0776 _refine_ls_wR_factor_obs .0756 _reflns_number_observed 1158 _reflns_number_total 1391 _reflns_observed_criterion >2sigma(I) _[local]_cod_data_source_file fg1264.cif _[local]_cod_data_source_block fili _cod_depositor_comments ; The following automatic conversions were performed: '_geom_bond_publ_flag' value 'Y' changed to 'y' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (10 times). Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_geom_bond_publ_flag' value 'Y' changed to 'y' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (10 times). '_geom_angle_publ_flag' value 'Y' changed to 'y' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (13 times). Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 2006220 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 S1 .02488(19) .0211(2) .0264(2) -.00019(12) -.00324(12) .00178(13) C2 .0271(7) .0242(6) .0230(6) -.0069(5) .0008(5) -.0017(5) C3 .0212(6) .0298(7) .0218(6) -.0051(5) -.0003(5) -.0007(5) C3a .0203(6) .0247(7) .0177(5) -.0010(5) .0021(5) -.0002(5) C4 .0230(7) .0293(7) .0266(7) .0039(5) -.0006(5) .0021(6) C5 .0303(7) .0231(7) .0339(7) .0034(5) .0011(6) .0019(6) N6 .0303(6) .0229(6) .0320(6) -.0029(4) -.0012(5) -.0001(5) C7 .0234(7) .0256(7) .0258(6) -.0022(5) -.0025(5) -.0001(5) C7a .0211(6) .0226(6) .0196(6) -.0005(5) .0009(5) .0004(5) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol S1 .72927(6) .23357(2) .42064(2) .02413(13) Uani d . 1 . S C2 .4785(2) .20149(10) .36376(9) .0247(3) Uani d . 1 . C H2 .4350 .1389 .3546 .030 Uiso calc R 1 . H C3 .3497(2) .27326(9) .33350(9) .0243(3) Uani d . 1 . C H3 .2065 .2668 .3016 .029 Uiso calc R 1 . H C3a .4542(2) .36029(9) .35510(8) .0209(3) Uani d . 1 . C C4 .3828(2) .45077(10) .33607(9) .0263(3) Uani d . 1 . C H4 .2415 .4624 .3044 .032 Uiso calc R 1 . H C5 .5226(2) .52206(9) .36435(10) .0291(3) Uani d . 1 . C H5 .4723 .5831 .3514 .035 Uiso calc R 1 . H N6 .7268(2) .51179(9) .40931(9) .0284(3) Uani d . 1 . N C7 .7961(2) .42622(10) .42837(9) .0249(3) Uani d . 1 . C H7 .9382 .4175 .4604 .030 Uiso calc R 1 . H C7a .6663(2) .34896(9) .40279(8) .0211(3) Uani d . 1 . C loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag S1 C2 . 1.7276(14) y S1 C7a . 1.7308(13) y C2 C3 . 1.351(2) y C3 C3a . 1.433(2) y C3a C4 . 1.402(2) y C3a C7a . 1.414(2) y C4 C5 . 1.373(2) y C5 N6 . 1.354(2) y N6 C7 . 1.332(2) y C7 C7a . 1.397(2) y loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag C2 S1 C7a 90.76(6) y C3 C2 S1 114.04(11) y C2 C3 C3a 112.08(12) y C4 C3a C7a 117.29(12) y C4 C3a C3 131.10(12) y C7a C3a C3 111.60(12) y C5 C4 C3a 118.25(13) y N6 C5 C4 124.83(13) y C7 N6 C5 117.57(13) y N6 C7 C7a 122.08(13) y C7 C7a C3a 119.98(12) y C7 C7a S1 128.51(10) y C3a C7a S1 111.51(9) y loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion C7a S1 C2 C3 -0.88(11) S1 C2 C3 C3a 0.68(15) C2 C3 C3a C4 179.15(13) C2 C3 C3a C7a -0.03(16) C7a C3a C4 C5 0.27(18) C3 C3a C4 C5 -178.87(13) C3a C4 C5 N6 0.3(2) C4 C5 N6 C7 -0.7(2) C5 N6 C7 C7a 0.6(2) N6 C7 C7a C3a 0.0(2) N6 C7 C7a S1 179.42(10) C4 C3a C7a C7 -0.43(18) C3 C3a C7a C7 178.88(11) C4 C3a C7a S1 -179.93(9) C3 C3a C7a S1 -0.62(13) C2 S1 C7a C7 -178.61(13) C2 S1 C7a C3A 0.83(10)