data General #=========================================================================== === audit creation date ''''19101 04 26'''' audit creation method ''''by teXsan for Windows v1 06'''' audit update record[.]
data_General #=========================================================================== === _audit_creation_date _audit_creation_method _audit_update_record ; ? ; '19101-04-26' 'by teXsan for Windows v1.06' #=========================================================================== === # SUBMISSION DETAILS _publ_requested_journal ' ENTER JOURNAL NAME HERE' _publ_requested_category ' CHOOSE FI FM FO CI CM CO or AD' _publ_contact_author_name ' ENTER CONTACT NAME HERE' _publ_contact_author_address ; ENTER ADDRESS ; _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_coeditor_name _publ_contact_author_phone _publ_contact_author_fax _publ_contact_author_email ? ' ENTER PHONE NUMBER ' ' ENTER FAX NUMBER ' ' ENTER EMAIL ADDRESS ' #=========================================================================== === # PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic _journal_date_to_coeditor _journal_date_from_coeditor _journal_date_accepted _journal_date_printers_first _journal_date_printers_final ? ? ? ? ? ? _journal_date_proofs_out _journal_date_proofs_in _journal_coeditor_name _journal_coeditor_code _journal_coeditor_notes ; ? ; _journal_techeditor_code _journal_techeditor_notes ; ? ; _journal_coden_ASTM _journal_name_full _journal_year _journal_volume _journal_issue _journal_page_first _journal_page_last _journal_suppl_publ_number _journal_suppl_publ_pages ? ? ? ? ? ? ? ? ? ? ? ? ? ? #=========================================================================== === # TITLE AND AUTHOR LIST _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER ANY FOOTNOTES TO TITLE ; loop_ _publ_author_name _publ_author_footnote _publ_author_address ' FIRST AUTHORS NAME ' ; FIRST AUTHORS FOOTNOTES ; ; FIRST AUTHORS ADDRESS ; #=========================================================================== === # TEXT _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_exptl_refinement ; ENTER EXPERIMENTAL SECTION ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation (1997-1999) teXsan for Windows Single Crystal Structure Analysis Software Version 1.06 MSC, 9009 New Trails Drive, The Woodlands, TX 77381, USA Rigaku Corporation (1999) CrystalClear Zachariasen, W H (1967) Acta Cryst 23, 558-564 Altomare, A., Cascarano, M., Giacovazzo, C., Guagliardi, A (1994) J Appl Cryst., 26, 343 ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_table_legends ; ENTER TABLE LEGENDS ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; #=========================================================================== === data Template_texray.inf #=========================================================================== === _computing_data_collection 'CrystalClear (Rigaku Corporation, 1999)' _computing_cell_refinement 'CrystalClear (Rigaku Corporation, 1999)' _computing_data_reduction 'CrystalClear (Rigaku Corporation, 1999)' _computing_structure_solution ; SIR92 (Altomare, et al 1994) ; _computing_structure_refinement 'teXsan for Windows version 1.06 (MSC, 1997-1999)' _computing_publication_material 'teXsan for Windows version 1.06 (MSC, 1997-1999)' # _cell_length_a 10.503(2) _cell_length_b 10.503(2) _cell_length_c 26.038(5) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2872.6(8) _cell_formula_units_Z _cell_measurement_temperature 150.2 _cell_measurement_reflns_used _cell_measurement_theta_min 0.0 _cell_measurement_theta_max 0.0 # _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'P 43 21 ' _symmetry_Int_Tables_number 96 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x, -y,1/2+z' '1/2-y,1/2+x,3/4+z' '1/2+y,1/2-x,1/4+z' ' +y, +x, -z' ' -y, -x,1/2-z' '1/2-x,1/2+y,3/4-z' '1/2+x,1/2-y,1/4-z' # _publ_section_exptl_prep ; ENTER EXPERIMENTAL SECTION ; _exptl_crystal_description _exptl_crystal_colour _exptl_crystal_size_max _exptl_crystal_size_mid _exptl_crystal_size_min _exptl_crystal_density_diffrn _exptl_crystal_density_meas _chemical_formula_weight _chemical_formula_analytical _chemical_formula_sum _chemical_formula_moiety _chemical_formula_structural _chemical_compound_source _exptl_crystal_F_000 _exptl_absorpt_coefficient_mu _exptl_absorpt_correction_type _exptl_absorpt_correction_T_max _exptl_absorpt_correction_T_min _exptl_special_details ; ? ; 'Prism' 'Colorless' 0.45 0.35 0.30 1.546 'not measured' 668.82 ? 'C18 H30 B2 Cd N8 O S5 ' '?' ? ? 1360.00 1.152 multi-scan 1.056 0.708 #=========================================================================== === # EXPERIMENTAL DATA _diffrn_special_details ; ? ; _diffrn_ambient_temperature _diffrn_radiation_wavelength _diffrn_radiation_type _diffrn_radiation_source _diffrn_radiation_monochromator _diffrn_radiation_detector _diffrn_measurement_device _diffrn_detector_area_resol_mean _diffrn_measurement_method 150.2 0.7107 'Mo K\a' 'X-ray tube' graphite 'CCD' 'Mercury CCD' ? \w _diffrn_standards_number _diffrn_standards_interval_count _diffrn_standards_decay_% loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 0 0.00 _diffrn_reflns_number 29990 _reflns_number_total 4475 _reflns_number_gt 4246 _reflns_threshold_expression I>3.00\s(I) _diffrn_reflns_av_R_equivalents 0.04597 _diffrn_reflns_av_sigmaI/netI 0.005 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -36 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_theta_min 2.35 _diffrn_reflns_theta_max 29.68 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.00000 _diffrn_orient_matrix_UB_12 0.00000 _diffrn_orient_matrix_UB_13 0.00000 _diffrn_orient_matrix_UB_21 0.00000 _diffrn_orient_matrix_UB_22 0.00000 _diffrn_orient_matrix_UB_23 0.00000 _diffrn_orient_matrix_UB_31 0.00000 _diffrn_orient_matrix_UB_32 0.00000 _diffrn_orient_matrix_UB_33 0.00000 # - loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cd -1.005 1.202 ;International Tables for Crystallography (1992, Vol C, Tables 4.2.6.8 and 6.1.1.1) ; S 20 0.110 0.124 ;International Tables for Crystallography (1992, Vol C, Table 6.1.1.2) ; N 32 0.004 0.003 ;International Tables for Crystallography (1992, Vol C, Table 6.1.1.2) ; C 72 0.002 0.002 ;International Tables for Crystallography (1992, Vol C, Table 6.1.1.2) ; H 120 0.000 0.000 ;International Tables for Crystallography (1992, Vol C, Table 6.1.1.2) ; O 0.008 0.006 ;International Tables for Crystallography (1992, Vol C, Table 6.1.1.2) ; B 0.000 0.001 ;International Tables for Crystallography (1992, Vol C, Table 6.1.1.2) ; #=========================================================================== === # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_refinement_flags _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom Cd(1) -0.047627(8) -0.0476 -0.5000 0.01639(2) 1.000 ST Uani d ? S(1) -0.00135(3) 0.08872(3) -0.57688(2) 0.02454(9) 1.000 Uani d ? S(2) -0.29128(3) -0.03936(3) -0.49090(2) 0.02066(8) 1.000 Uani d ? S(3) -0.85380(9) 0.86283(8) -0.71902(4) 0.0388(3) 0.500 S Uani d ? O(1) -0.95472(11) 0.9547 -0.7500 0.0570(4) 1.000 S Uani d ? N(1) -0.19224(11) 0.24664(10) -0.53914(6) 0.0212(3) 1.000 Uani d ? N(2) -0.18818(11) 0.22126(11) -0.62314(6) 0.0238(3) 1.000 Uani d ? N(3) -0.26785(11) 0.20198(10) -0.44875(5) 0.0204(3) 1.000 Uani d ? N(4) -0.40853(11) 0.07793(10) -0.41124(6) 0.0244(3) 1.000 Uani d ? C(1) -0.13337(12) 0.18795(11) -0.57888(6) 0.0188(3) 1.000 Uani d ? C(2) -0.14748(13) 0.1852(1) -0.67490(7) 0.0294(4) 1.000 Uani d ? C(3) -0.2919(1) 0.3022(2) -0.61316(7) 0.0313(4) 1.000 Uani d ? C(4) -0.29034(12) 0.31850(13) -0.56088(7) 0.0269(4) 1.000 Uani d ? C(5) -0.32080(12) 0.08260(10) -0.44918(7) 0.0196(3) 1.000 Uani d ? C(6) -0.48721(13) -0.0297(2) -0.39692(9) 0.0393(5) 1.000 Uani d ? C(7) -0.4136(2) 0.1946(2) -0.38529(8) 0.0331(4) 1.000 Uani d ? C(8) -0.3229(2) 0.26987(13) -0.41009(8) 0.0306(4) 1.000 Uani d ? C(9) -0.7116(2) 0.8868(2) -0.7532(2) 0.0946(11) 1.000 Uani d ? B(1) -0.1545(2) 0.2512(1) -0.48278(8) 0.0252(4) 1.000 Uani d ? H(2) -0.1014 0.1160 -0.6834 0.018 1.000 Uiso c ? H(2) -0.0956 0.2294 -0.6886 0.018 1.000 Uiso c ? H(2) -0.2003 0.1905 -0.6948 0.018 1.000 Uiso c ? H(3) -0.3459 0.3408 -0.6399 0.018 1.000 Uiso c ? H(4) -0.3662 0.3662 -0.5360 0.018 1.000 Uiso c ? H(6) -0.5440 -0.0117 -0.3711 0.046 1.000 Uiso c ? H(6) -0.5381 -0.0516 -0.4284 0.046 1.000 Uiso c ? H(6) -0.4366 -0.1015 -0.3901 0.046 1.000 Uiso c ? H(7) -0.4692 0.2450 -0.3655 0.018 1.000 Uiso c ? H(8) -0.3036 0.3588 -0.4015 0.018 1.000 Uiso c ? H(9) -0.7275 0.8736 -0.7925 0.067 1.000 Uiso c ? H(9) -0.6440 0.8383 -0.7455 0.067 1.000 Uiso c ? H(9) -0.6853 0.9785 -0.7542 0.067 1.000 Uiso c ? H(11) -0.0566 0.1921 -0.4783 0.018 1.000 Uiso c ? H(12) -0.1336 0.3470 -0.4722 0.018 1.000 Uiso c ? 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 Cd(1) 0.01730(4) 0.00045(4) S(1) 0.0185(1) 0.0104(1) S(2) 0.01853(13) 0.0065(2) S(3) 0.0456(5) 0.0051(4) O(1) 0.0351(4) 0.0132(9) N(1) 0.0273(6) 0.0063(4) N(2) 0.0232(6) 0.0131(5) N(3) 0.0249(6) 0.0003(4) N(4) 0.0246(5) 0.0023(5) C(1) 0.0172(5) 0.0025(5) C(2) 0.0256(7) 0.0046(7) C(3) 0.0209(7) 0.0013(8) C(4) 0.0197(6) 0.0124(6) C(5) 0.0152(5) 0.0025(5) C(6) 0.0275(8) 0.0076(8) C(7) 0.0377(8) 0.0029(7) C(8) 0.0359(7) 0.0106(7) C(9) 0.0291(9) 0.066(2) B(1) 0.0265(8) 0.0083(6) 0.0173 0.01456(6) 0.00221(5) -0.0005 0.0332(2) 0.0220(2) 0.00583(11) 0.0065(1) 0.01724(13) 0.0262(2) -0.00091(11) 0.00166(12) - 0.0295(4) 0.0413(6) 0.0012(3) -0.0025(4) 0.0351 0.101(2) 0.0003(8) 0.0128 0.0129(5) 0.0233(8) 0.0019(4) 0.0037(5) 0.0217(5) 0.0265(8) 0.0001(4) -0.0023(5) 0.0129(5) 0.0234(8) 0.0013(4) 0.0061(5) 0.0201(6) 0.0286(9) 0.0006(4) 0.0024(5) 0.0237(6) 0.0154(7) -0.0060(4) -0.0033(5) 0.0441(8) 0.0184(8) -0.0040(6) 0.0006(6) 0.0392(9) 0.0339(10) 0.0084(5) -0.0027(7) 0.0211(6) 0.0399(10) -0.0015(5) -0.0005(6) 0.0096(5) 0.0342(9) 0.0026(4) -0.0028(6) 0.0379(9) 0.0523(13) -0.0020(6) 0.0179(7) 0.0337(8) 0.0279(10) 0.0120(6) 0.0194(7) 0.0217(7) 0.0342(11) -0.0003(6) 0.0193(7) - 0.069(1) 0.186(4) 0.0085(9) -0.009(2) - 0.0141(6) 0.0349(11) -0.0002(5) 0.0043(7) - - #=========================================================================== === # REFINEMENT DATA _refine_special_details ; ? ; _refine_ls_structure_factor_coef _refine_ls_matrix_type _refine_ls_weighting_scheme _refine_ls_weighting_details _refine_ls_hydrogen_treatment _refine_ls_extinction_method _refine_ls_extinction_coef _refine_ls_extinction_expression _refine_ls_abs_structure_details _refine_ls_abs_structure_Flack _refine_ls_number_reflns _refine_ls_number_parameters _refine_ls_number_restraints _refine_ls_number_constraints _refine_ls_R_factor_all _refine_ls_R_factor_gt _refine_ls_wR_factor_all _refine_ls_wR_factor_ref _refine_ls_goodness_of_fit_all _refine_ls_goodness_of_fit_ref _refine_ls_shift/su_max _refine_ls_shift/su_mean _refine_diff_density_min _refine_diff_density_max F full sigma 'w = 1/[\s^2^(Fo)]' noref 'Zachariasen (1967)' 0.000000268(8) 'equ(3) Acta Cryst.(1968) A24, p213.' ? ? 4246 165 0.0479 0.0400 0.0430 0.0420 11.235 11.310 0.5200 0.0049 -1.01 0.89 #=========================================================================== === # MOLECULAR GEOMETRY _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag CD1 S1 2.5089(13) ? CD1 S1 2.5089(13) ? CD1 S2 2.5716(11) ? CD1 S2 2.5716(11) ? CD1 H11 2.58 no CD1 H11 2.58 no CD1 H3 3.29 no