#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/00/29/2002973.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2002973 loop_ _publ_author_name 'Ferguson, George' 'Glidewell, Christopher' 'Gregson, Richard M.' 'Lavender, Emma S.' _publ_section_title ; Crystal Engineering Using Bis-phenols: Interwoven Ladders, Sheet and Framework Structures in the Binary Adducts of 4,4'-Sulfonyldiphenol with Pyrazine (2/1), 4,4'-Bipyridyl (1/1), trans-1,2-Bis(4-pyridyl)ethylene (1/1), 1,2-Bis(4-pyridyl)ethane (1/1) and 4,4'-Trimethylenedipyridine (1/1), and in 4,4'-Sulfonyldiphenol-4,4'-Trimethylenedipiperidine-Water (2/2/1). ; _journal_name_full 'Acta Crystallographica, Section B' _journal_page_first 573 _journal_page_last 590 _journal_volume 55 _journal_year 1999 _chemical_formula_analytical ? _chemical_formula_moiety 'C12 H10 O4 S, C12 H10 N2' _chemical_formula_structural ? _chemical_formula_sum 'C24 H20 N2 O4 S' _chemical_formula_weight 432.48 _chemical_name_common ? _chemical_name_systematic ; 4,4'-Sulphonyldiphenol - trans-1,2-bis(4-pyridyl)ethylene (1/1) ; _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 115.037(8) _cell_angle_beta 102.398(10) _cell_angle_gamma 94.239(10) _cell_formula_units_Z 2 _cell_length_a 7.3981(8) _cell_length_b 12.7472(15) _cell_length_c 13.0006(13) _cell_measurement_reflns_used 25 _cell_measurement_temperature 294.0(10) _cell_measurement_theta_max 18.19 _cell_measurement_theta_min 9.92 _cell_volume 1065.9(2) _diffrn_ambient_temperature 294.0(10) _diffrn_measured_fraction_theta_full 0.99 _diffrn_measured_fraction_theta_max 0.99 _diffrn_measurement_device_type 'Enraf-Nonius CAD-4' _diffrn_measurement_method \q/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_reflns_av_R_equivalents 0.000 _diffrn_reflns_av_sigmaI/netI 0.0200 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 3829 _diffrn_reflns_theta_full 25.19 _diffrn_reflns_theta_max 25.19 _diffrn_reflns_theta_min 2.86 _diffrn_standards_decay_% 'no decay, variation 1.0' _diffrn_standards_interval_time 120 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.186 _exptl_absorpt_correction_T_max 0.9667 _exptl_absorpt_correction_T_min 0.9487 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details 'ABSO in NRCVAX (Gabe et al., 1989)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.347 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_method ? _exptl_crystal_description needle _exptl_crystal_F_000 452 _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.24 _exptl_crystal_size_rad ? _refine_diff_density_max 0.207 _refine_diff_density_min -0.200 _refine_ls_extinction_coef 0.0143(18) _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 0.980 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 330 _refine_ls_number_reflns 3829 _refine_ls_number_restraints 41 _refine_ls_restrained_S_all 0.976 _refine_ls_R_factor_all 0.0509 _refine_ls_R_factor_gt 0.0357 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0529P)^2^+0.2472P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_wR_factor_ref 0.1002 _reflns_number_gt 2948 _reflns_number_total 3829 _reflns_threshold_expression >2\s(I) _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. '_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian' 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 ; _cod_database_code 2002973 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol S1 0.82943(7) 0.55391(4) 0.74918(4) 0.04926(16) Uani d . 1 . . S O11 1.02967(18) 0.56344(13) 0.79019(12) 0.0697(4) Uani d . 1 . . O O12 0.7643(2) 0.62654(11) 0.69430(11) 0.0656(4) Uani d . 1 . . O O14 0.5387(2) 0.06276(10) 0.39318(11) 0.0601(4) Uani d . 1 . . O O24 0.51420(19) 0.69229(14) 1.15436(11) 0.0621(4) Uani d . 1 . . O C11 0.7301(2) 0.40695(15) 0.64627(14) 0.0420(4) Uani d . 1 . . C C12 0.7484(2) 0.31507(15) 0.67547(14) 0.0464(4) Uani d . 1 . . C C13 0.6825(3) 0.20075(16) 0.59032(15) 0.0497(4) Uani d . 1 . . C C14 0.5977(2) 0.17650(15) 0.47434(14) 0.0444(4) Uani d . 1 . . C C15 0.5755(3) 0.26910(16) 0.44650(15) 0.0534(5) Uani d . 1 . . C C16 0.6415(3) 0.38335(16) 0.53204(15) 0.0514(5) Uani d . 1 . . C C21 0.7369(2) 0.58675(14) 0.87023(14) 0.0428(4) Uani d . 1 . . C C22 0.8532(3) 0.61383(17) 0.98039(16) 0.0531(5) Uani d . 1 . . C C23 0.7809(3) 0.64904(18) 1.07650(16) 0.0562(5) Uani d . 1 . . C C24 0.5921(3) 0.65669(15) 1.06364(14) 0.0459(4) Uani d . 1 . . C C25 0.4759(2) 0.62635(15) 0.95253(15) 0.0478(4) Uani d . 1 . . C C26 0.5482(2) 0.59275(15) 0.85702(14) 0.0473(4) Uani d . 1 . . C N31 0.3703(12) 0.0257(5) 0.1680(3) 0.0516(15) Uani d PD 0.771(5) A -1 N C32 0.3394(12) 0.1049(4) 0.1295(4) 0.0742(15) Uani d PD 0.771(5) A -1 C C33 0.2534(8) 0.0812(3) 0.0156(3) 0.0671(10) Uani d PD 0.771(5) A -1 C C34 0.2030(4) -0.0317(3) -0.06983(19) 0.0483(7) Uani d PD 0.771(5) A -1 C C35 0.2377(6) -0.1174(3) -0.0323(3) 0.0672(10) Uani d PD 0.771(5) A -1 C C36 0.3215(7) -0.0854(4) 0.0865(3) 0.0622(12) Uani d PD 0.771(5) A -1 C C37 0.1152(4) -0.0581(2) -0.1918(2) 0.0549(7) Uani d PD 0.771(5) A -1 C N41 -0.2424(10) -0.2480(5) -0.6352(3) 0.0597(19) Uani d PD 0.771(5) A -1 N C42 -0.1767(8) -0.3280(3) -0.6038(3) 0.0580(8) Uani d PD 0.771(5) A -1 C C43 -0.0798(4) -0.3025(3) -0.4912(2) 0.0515(7) Uani d PD 0.771(5) A -1 C C44 -0.0404(3) -0.1887(3) -0.40347(19) 0.0453(6) Uani d PD 0.771(5) A -1 C C45 -0.1048(4) -0.1049(3) -0.4355(2) 0.0596(8) Uani d PD 0.771(5) A -1 C C46 -0.2070(6) -0.1383(4) -0.5509(3) 0.0648(10) Uani d PD 0.771(5) A -1 C C47 0.0600(3) -0.1622(2) -0.2827(2) 0.0504(7) Uani d PD 0.771(5) A -1 C N51 0.354(4) 0.0287(18) 0.1726(9) 0.063(7) Uiso d PD 0.229(5) A -2 N C52 0.297(3) -0.0852(17) 0.1039(10) 0.063(2) Uiso d PD 0.229(5) A -2 C C53 0.217(2) -0.1375(10) -0.0154(9) 0.063(2) Uiso d PD 0.229(5) A -2 C C54 0.1970(17) -0.0704(8) -0.0732(6) 0.041(2) Uiso d PD 0.229(5) A -2 C C55 0.257(3) 0.0503(9) -0.0029(11) 0.063(2) Uiso d PD 0.229(5) A -2 C C56 0.314(4) 0.0970(14) 0.1204(11) 0.063(2) Uiso d PD 0.229(5) A -2 C C57 0.1067(12) -0.1262(7) -0.1995(6) 0.053(2) Uiso d PD 0.229(5) A -2 C N61 -0.231(4) -0.2414(15) -0.6349(9) 0.063(7) Uiso d PD 0.229(5) A -2 N C62 -0.194(2) -0.1247(12) -0.5680(9) 0.063(2) Uiso d PD 0.229(5) A -2 C C63 -0.1015(17) -0.0698(8) -0.4503(8) 0.063(2) Uiso d PD 0.229(5) A -2 C C64 -0.0379(13) -0.1359(7) -0.3948(6) 0.041(2) Uiso d PD 0.229(5) A -2 C C65 -0.073(2) -0.2563(8) -0.4629(9) 0.063(2) Uiso d PD 0.229(5) A -2 C C66 -0.171(3) -0.3057(10) -0.5815(10) 0.063(2) Uiso d PD 0.229(5) A -2 C C67 0.0613(11) -0.0772(7) -0.2690(6) 0.053(2) Uiso d PD 0.229(5) A -2 C H14 0.4858 0.0595 0.3294 0.090 Uiso calc R 1 . . H H24 0.5952 0.7087 1.2156 0.093 Uiso calc R 1 . . H H12 0.8054 0.3307 0.7528 0.056 Uiso calc R 1 . . H H13 0.6946 0.1392 0.6103 0.060 Uiso calc R 1 . . H H15 0.5158 0.2539 0.3697 0.064 Uiso calc R 1 . . H H16 0.6262 0.4452 0.5128 0.062 Uiso calc R 1 . . H H22 0.9797 0.6083 0.9894 0.064 Uiso calc R 1 . . H H23 0.8593 0.6678 1.1505 0.067 Uiso calc R 1 . . H H25 0.3483 0.6288 0.9427 0.057 Uiso calc R 1 . . H H26 0.4698 0.5739 0.7830 0.057 Uiso calc R 1 . . H H32 0.3793 0.1837 0.1844 0.089 Uiso calc PR 0.771(5) A -1 H H33 0.2298 0.1426 -0.0030 0.080 Uiso calc PR 0.771(5) A -1 H H35 0.2049 -0.1966 -0.0868 0.081 Uiso calc PR 0.771(5) A -1 H H36 0.3437 -0.1445 0.1091 0.075 Uiso calc PR 0.771(5) A -1 H H37 0.0962 0.0061 -0.2066 0.066 Uiso calc PR 0.771(5) A -1 H H42 -0.1981 -0.4055 -0.6617 0.070 Uiso calc PR 0.771(5) A -1 H H43 -0.0405 -0.3624 -0.4741 0.062 Uiso calc PR 0.771(5) A -1 H H45 -0.0797 -0.0262 -0.3799 0.072 Uiso calc PR 0.771(5) A -1 H H46 -0.2527 -0.0808 -0.5698 0.078 Uiso calc PR 0.771(5) A -1 H H47 0.0875 -0.2261 -0.2693 0.060 Uiso calc PR 0.771(5) A -1 H H52 0.3119 -0.1347 0.1398 0.075 Uiso calc PR 0.229(5) A -2 H H53 0.1771 -0.2188 -0.0566 0.075 Uiso calc PR 0.229(5) A -2 H H55 0.2589 0.1004 -0.0380 0.075 Uiso calc PR 0.229(5) A -2 H H56 0.3248 0.1774 0.1664 0.075 Uiso calc PR 0.229(5) A -2 H H57 0.0774 -0.2081 -0.2356 0.063 Uiso calc PR 0.229(5) A -2 H H62 -0.2345 -0.0778 -0.6037 0.075 Uiso calc PR 0.229(5) A -2 H H63 -0.0817 0.0118 -0.4082 0.075 Uiso calc PR 0.229(5) A -2 H H65 -0.0317 -0.3046 -0.4292 0.075 Uiso calc PR 0.229(5) A -2 H H66 -0.1954 -0.3873 -0.6252 0.075 Uiso calc PR 0.229(5) A -2 H H67 0.0958 0.0044 -0.2347 0.063 Uiso calc PR 0.229(5) A -2 H 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 0.0547(3) 0.0437(3) 0.0353(2) -0.00104(19) 0.00831(19) 0.00829(19) O11 0.0483(8) 0.0751(10) 0.0499(8) -0.0056(7) 0.0093(6) 0.0001(7) O12 0.1037(11) 0.0448(7) 0.0469(7) 0.0051(7) 0.0206(7) 0.0207(6) O14 0.0824(10) 0.0410(7) 0.0394(7) 0.0053(6) 0.0051(7) 0.0084(6) O24 0.0586(8) 0.0849(10) 0.0385(7) 0.0176(7) 0.0118(6) 0.0240(7) C11 0.0416(9) 0.0433(9) 0.0321(8) 0.0057(7) 0.0052(7) 0.0111(7) C12 0.0510(10) 0.0521(10) 0.0305(8) 0.0067(8) 0.0049(7) 0.0167(8) C13 0.0613(11) 0.0450(10) 0.0411(10) 0.0083(8) 0.0100(8) 0.0198(8) C14 0.0477(10) 0.0409(9) 0.0351(9) 0.0062(7) 0.0082(7) 0.0102(7) C15 0.0623(12) 0.0518(11) 0.0317(9) 0.0086(9) -0.0025(8) 0.0130(8) C16 0.0636(12) 0.0430(10) 0.0387(9) 0.0114(8) 0.0017(8) 0.0160(8) C21 0.0481(10) 0.0371(9) 0.0324(8) 0.0044(7) 0.0037(7) 0.0097(7) C22 0.0473(10) 0.0655(12) 0.0413(10) 0.0153(9) 0.0055(8) 0.0216(9) C23 0.0532(11) 0.0756(13) 0.0341(9) 0.0156(10) 0.0014(8) 0.0237(9) C24 0.0521(10) 0.0472(10) 0.0355(9) 0.0088(8) 0.0074(8) 0.0182(8) C25 0.0420(10) 0.0493(10) 0.0406(10) 0.0063(8) 0.0021(8) 0.0143(8) C26 0.0497(10) 0.0454(10) 0.0308(9) 0.0028(8) -0.0037(7) 0.0104(7) N31 0.060(2) 0.0457(19) 0.0315(15) 0.0075(11) 0.0033(11) 0.0064(10) C32 0.102(4) 0.0460(17) 0.0426(16) -0.0030(17) -0.0095(16) 0.0073(13) C33 0.097(2) 0.0458(17) 0.0417(17) 0.005(2) -0.0010(17) 0.0148(14) C34 0.0502(15) 0.0453(18) 0.0395(14) 0.0034(15) 0.0030(10) 0.0152(13) C35 0.092(3) 0.0415(16) 0.0365(15) 0.0006(16) -0.0017(15) -0.0009(13) C36 0.080(3) 0.0492(15) 0.0393(17) 0.0136(16) 0.0031(16) 0.0091(14) C37 0.0655(17) 0.0474(15) 0.0426(14) 0.0074(12) 0.0032(12) 0.0177(12) N41 0.0457(19) 0.091(3) 0.0318(15) 0.0132(13) 0.0071(9) 0.0198(13) C42 0.0534(16) 0.064(2) 0.0386(16) 0.0039(17) 0.0106(15) 0.0090(14) C43 0.0507(14) 0.0563(17) 0.0413(15) 0.0052(15) 0.0090(12) 0.0189(13) C44 0.0404(13) 0.0507(18) 0.0390(13) 0.0029(13) 0.0076(10) 0.0174(13) C45 0.0661(18) 0.0535(17) 0.0421(14) 0.0088(15) 0.0036(13) 0.0116(13) C46 0.065(2) 0.078(2) 0.0497(19) 0.0211(16) 0.0087(15) 0.0297(16) C47 0.0544(15) 0.0504(15) 0.0387(13) 0.0044(11) 0.0055(11) 0.0173(11) 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' O O 0.0106 0.0060 '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_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l -1 6 -3 0 7 -3 1 6 -1