#------------------------------------------------------------------------------ #$Date: 2018-06-14 04:45:12 +0100 (Thu, 14 Jun 2018) $ #$Revision: 208362 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/54/2005496.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_2005496 loop_ _publ_author_name 'Burkey, D. J.' 'Hanusa, T. P.' _publ_contact_author ; Dr Timothy P. Hanusa Department of Chemistry Vanderbilt University Nashville, TN 37235 USA ; _publ_section_title (Tetrahydrofuran-O)bis(\h^5^-1,2,4-triisopropylcyclopentadienyl)strontium _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 2452 _journal_page_last 2454 _journal_paper_doi 10.1107/S0108270196007330 _journal_volume 52 _journal_year 1996 _chemical_formula_iupac '[Sr (C14 H23)2 (C4 H8 O)]' _chemical_formula_moiety 'C32 H54 O Sr' _chemical_formula_sum 'C32 H54 O Sr' _chemical_formula_weight 542.40 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _audit_creation_method 'from TEXRAY.INF file' _cell_angle_alpha 90 _cell_angle_beta 107.58(1) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 13.555(3) _cell_length_b 13.059(4) _cell_length_c 18.919(2) _cell_measurement_reflns_used 15 _cell_measurement_temperature 293.2 _cell_measurement_theta_max 73.4 _cell_measurement_theta_min 50.2 _cell_volume 3192.5(13) _computing_cell_refinement 'MSC/AFC Diffractometer Control Software' _computing_data_collection ;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1988) ; _computing_data_reduction 'TEXSAN (Molecular Structure Corporation, 1985)' _computing_molecular_graphics 'ORTEPII (Johnson, 1976)' _computing_publication_material TEXSAN _computing_structure_refinement TEXSAN _computing_structure_solution 'SHELXS86 (Sheldrick, 1985), DIRDIF (Beurskens, 1984)' _diffrn_ambient_temperature 293.2 _diffrn_measurement_device AFC6S _diffrn_measurement_method \w/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.5418 _diffrn_reflns_av_R_equivalents 0.030 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 2625 _diffrn_reflns_theta_max 60.07 _diffrn_reflns_theta_min 4.81 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 150 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 2.480 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.793 _exptl_absorpt_correction_type 'empirical via \y scans (North, Phillips & Mathews, 1968)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.128 _exptl_crystal_density_meas ? _exptl_crystal_description prism _exptl_crystal_F_000 1168.00 _exptl_crystal_size_max 0.330 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.250 _refine_diff_density_max 0.32 _refine_diff_density_min -0.40 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 1.580 _refine_ls_hydrogen_treatment 'H-atom parameters riding' _refine_ls_matrix_type full _refine_ls_number_parameters 155 _refine_ls_number_reflns 2058 _refine_ls_number_restraints 0 _refine_ls_R_factor_obs 0.0328 _refine_ls_shift/esd_max 0.0452 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 4F~o~^2^/\s^2^(F~o~^2^)' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.0420 _reflns_number_observed 2058 _reflns_number_total 2502 _reflns_observed_criterion >3\s(I) _cod_data_source_file fg1143.cif _cod_data_source_block I _cod_depositor_comments ; Updating space group information and adding the symmetry operation list. Antanas Vaitkus, 2018-06-14 The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'not measured' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'w = 4F~o~^2^/\s^2^(F~o~^2^)' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 4F~o~^2^/\s^2^(F~o~^2^)'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 3192.0(10) _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 2005496 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 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 Sr(1) 0.0458(2) 0.0568(3) 0.0495(2) 0.0000 0.0159(2) 0.0000 O(1) 0.062(2) 0.062(2) 0.112(3) 0.0000 0.015(2) 0.0000 C(1) 0.055(2) 0.071(2) 0.046(2) -0.0020(10) 0.0200(10) -0.0020(10) C(2) 0.050(2) 0.068(2) 0.043(2) -0.0040(10) 0.0130(10) 0.0060(10) C(3) 0.056(2) 0.058(2) 0.048(2) -0.0070(10) 0.0160(10) -0.0020(10) C(4) 0.048(2) 0.072(2) 0.044(2) -0.0070(10) 0.0120(10) -0.0010(10) C(5) 0.047(2) 0.068(2) 0.061(2) 0.0060(10) 0.0180(10) 0.010(2) C(6) 0.097(3) 0.088(3) 0.059(2) -0.003(2) 0.033(2) -0.015(2) C(7) 0.145(4) 0.117(4) 0.110(4) -0.029(3) 0.060(3) -0.049(3) C(8) 0.139(5) 0.191(6) 0.152(5) -0.034(4) 0.098(4) -0.090(5) C(9) 0.063(2) 0.082(2) 0.054(2) -0.005(2) 0.010(2) 0.015(2) C(10) 0.099(3) 0.101(3) 0.105(3) 0.022(3) 0.038(3) 0.047(3) C(11) 0.106(3) 0.132(4) 0.089(3) 0.002(3) 0.044(3) 0.049(3) C(12) 0.070(2) 0.085(2) 0.050(2) -0.005(2) 0.007(2) 0.002(2) C(13) 0.098(3) 0.111(3) 0.048(2) -0.005(2) 0.020(2) 0.010(2) C(14) 0.072(3) 0.160(5) 0.075(3) 0.002(3) -0.006(2) 0.010(3) C(15) 0.084(3) 0.087(3) 0.136(4) 0.014(2) 0.011(3) 0.017(3) C(16) 0.113(4) 0.088(3) 0.198(7) 0.020(3) 0.058(4) 0.025(4) 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 Sr(1) 0.0000 0.13280(3) 0.2500 0.0503(1) Uij O(1) 0.0000 -0.0641(3) 0.2500 0.082(1) Uij C(1) 0.1510(2) 0.1492(2) 0.1708(2) 0.0562(9) Uij C(2) 0.1161(2) 0.2499(2) 0.1726(2) 0.0540(9) Uij C(3) 0.1484(2) 0.2827(2) 0.2475(2) 0.0540(9) Uij C(4) 0.2033(2) 0.2035(3) 0.2922(2) 0.0554(9) Uij C(5) 0.2048(2) 0.1205(2) 0.2452(2) 0.0583(9) Uij C(6) 0.1431(3) 0.0859(3) 0.1023(2) 0.079(1) Uij C(7) 0.0923(4) -0.0156(4) 0.1007(3) 0.119(2) Uij C(8) 0.2477(4) 0.0713(5) 0.0906(3) 0.149(3) Uij C(9) 0.0644(3) 0.3162(3) 0.1063(2) 0.068(1) Uij C(10) 0.0007(3) 0.4018(3) 0.1223(3) 0.100(2) Uij C(11) 0.1419(4) 0.3599(4) 0.0705(3) 0.106(2) Uij C(12) 0.2480(3) 0.2085(3) 0.3755(2) 0.071(1) Uij C(13) 0.1889(3) 0.1418(3) 0.4150(2) 0.086(1) Uij C(14) 0.3614(3) 0.1849(4) 0.4021(2) 0.109(2) Uij C(15) 0.0862(3) -0.1277(3) 0.2870(3) 0.107(2) Uij C(16) 0.0503(4) -0.2323(4) 0.2806(3) 0.130(2) Uij H(1) 0.1350 0.3481 0.2647 0.0649 Uij H(2) 0.2364 0.0560 0.2605 0.0700 Uij H(3) 0.1018 0.1238 0.0611 0.0948 Uij H(4) 0.0267 -0.0063 0.1082 0.1434 Uij H(5) 0.0832 -0.0469 0.0538 0.1434 Uij H(6) 0.1343 -0.0578 0.1386 0.1434 Uij H(7) 0.2895 0.0289 0.1286 0.1789 Uij H(8) 0.2389 0.0401 0.0437 0.1789 Uij H(9) 0.2802 0.1361 0.0919 0.1789 Uij H(10) 0.0187 0.2732 0.0705 0.0818 Uij H(11) 0.0446 0.4491 0.1552 0.1203 Uij H(12) -0.0349 0.4354 0.0773 0.1203 Uij H(13) -0.0481 0.3748 0.1444 0.1203 Uij H(14) 0.1826 0.3060 0.0603 0.1270 Uij H(15) 0.1058 0.3934 0.0255 0.1270 Uij H(16) 0.1855 0.4077 0.1033 0.1270 Uij H(17) 0.2405 0.2773 0.3895 0.0848 Uij H(18) 0.1173 0.1583 0.3975 0.1036 Uij H(19) 0.1984 0.0718 0.4052 0.1036 Uij H(20) 0.2141 0.1540 0.4669 0.1036 Uij H(21) 0.3720 0.1150 0.3926 0.1305 Uij H(22) 0.3967 0.2271 0.3767 0.1305 Uij H(23) 0.3874 0.1976 0.4539 0.1305 Uij H(24) 0.1395 -0.1204 0.2643 0.1285 Uij H(25) 0.1119 -0.1089 0.3377 0.1285 Uij H(26) 0.0989 -0.2760 0.2685 0.1565 Uij H(27) 0.0402 -0.2543 0.3258 0.1565 Uij loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Sr -0.465 1.820 'International Tables' C 0.017 0.009 'International Tables' O 0.047 0.032 'International Tables' H 0.000 0.000 'International Tables' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O(1) Sr(1) C(1) ? 94.25(6) no O(1) Sr(1) C(1) ? 94.25(6) no O(1) Sr(1) C(2) ? 121.95(6) no O(1) Sr(1) C(2) ? 121.95(6) no O(1) Sr(1) C(3) ? 134.01(6) no O(1) Sr(1) C(3) ? 134.01(6) no O(1) Sr(1) C(4) ? 109.37(7) no O(1) Sr(1) C(4) ? 109.37(7) no O(1) Sr(1) C(5) ? 86.72(6) no O(1) Sr(1) C(5) ? 86.72(6) no C(1) Sr(1) C(1) ? 171.50(10) no C(1) Sr(1) C(2) ? 28.08(8) no C(1) Sr(1) C(2) ? 143.49(10) no C(1) Sr(1) C(3) ? 47.01(9) no C(1) Sr(1) C(3) ? 125.37(9) no C(1) Sr(1) C(4) ? 47.84(8) no C(1) Sr(1) C(4) ? 128.47(9) no C(1) Sr(1) C(5) ? 28.97(8) no C(1) Sr(1) C(5) ? 152.05(9) no C(1) Sr(1) C(2) ? 143.49(10) no C(1) Sr(1) C(2) ? 28.08(8) no C(1) Sr(1) C(3) ? 125.37(9) no C(1) Sr(1) C(3) ? 47.01(9) no C(1) Sr(1) C(4) ? 128.47(9) no C(1) Sr(1) C(4) ? 47.84(8) no C(1) Sr(1) C(5) ? 152.05(9) no C(1) Sr(1) C(5) ? 28.97(8) no C(2) Sr(1) C(2) ? 116.10(10) no C(2) Sr(1) C(3) ? 28.72(8) no C(2) Sr(1) C(3) ? 98.14(9) no C(2) Sr(1) C(4) ? 47.66(8) no C(2) Sr(1) C(4) ? 108.82(9) no C(2) Sr(1) C(5) ? 47.10(8) no C(2) Sr(1) C(5) ? 137.84(9) no C(2) Sr(1) C(3) ? 98.14(9) no C(2) Sr(1) C(3) ? 28.72(8) no C(2) Sr(1) C(4) ? 108.82(9) no C(2) Sr(1) C(4) ? 47.66(8) no C(2) Sr(1) C(5) ? 137.84(9) no C(2) Sr(1) C(5) ? 47.10(8) no C(3) Sr(1) C(3) ? 92.00(10) no C(3) Sr(1) C(4) ? 28.91(9) no C(3) Sr(1) C(4) ? 114.48(10) no C(3) Sr(1) C(5) ? 47.29(9) no C(3) Sr(1) C(5) ? 139.26(9) no C(3) Sr(1) C(4) ? 114.48(10) no C(3) Sr(1) C(4) ? 28.91(9) no C(3) Sr(1) C(5) ? 139.26(9) no C(3) Sr(1) C(5) ? 47.29(9) no C(4) Sr(1) C(4) ? 141.30(10) no C(4) Sr(1) C(5) ? 29.10(9) no C(4) Sr(1) C(5) ? 155.74(9) no C(4) Sr(1) C(5) ? 155.74(9) no C(4) Sr(1) C(5) ? 29.10(9) no C(5) Sr(1) C(5) ? 173.40(10) no Sr(1) O(1) C(15) ? 125.5(2) yes C(15) O(1) C(15) 3_555 109.0(4) yes Sr(1) C(1) C(2) ? 76.1(2) no Sr(1) C(1) C(5) ? 72.5(2) no Sr(1) C(1) C(6) ? 121.7(2) no C(2) C(1) C(5) ? 107.3(3) yes C(2) C(1) C(6) ? 126.6(3) no C(5) C(1) C(6) ? 125.8(3) no Sr(1) C(2) C(1) ? 75.9(2) no Sr(1) C(2) C(3) ? 72.8(2) no Sr(1) C(2) C(9) ? 122.5(2) no C(1) C(2) C(3) ? 107.7(3) yes C(1) C(2) C(9) ? 126.3(3) no C(3) C(2) C(9) ? 125.6(3) no Sr(1) C(3) C(2) ? 78.4(2) no Sr(1) C(3) C(4) ? 74.2(2) no C(2) C(3) C(4) ? 109.1(3) yes Sr(1) C(4) C(3) ? 76.8(2) no Sr(1) C(4) C(5) ? 76.4(2) no Sr(1) C(4) C(12) ? 111.3(2) no C(3) C(4) C(5) ? 107.2(3) yes C(3) C(4) C(12) ? 124.8(3) no C(5) C(4) C(12) ? 128.0(3) no Sr(1) C(5) C(1) ? 78.6(2) no Sr(1) C(5) C(4) ? 74.5(2) no C(1) C(5) C(4) ? 108.7(3) yes C(1) C(6) C(7) ? 114.6(3) no C(1) C(6) C(8) ? 111.5(3) no C(7) C(6) C(8) ? 109.5(4) no C(2) C(9) C(10) ? 114.3(3) no C(2) C(9) C(11) ? 112.0(3) no C(10) C(9) C(11) ? 109.1(3) no C(4) C(12) C(13) ? 112.5(3) no C(4) C(12) C(14) ? 112.9(3) no C(13) C(12) C(14) ? 110.9(3) no O(1) C(15) C(16) ? 107.7(4) no C(15) C(16) C(16) ? 105.6(3) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Sr(1) O(1) 2.571(3) yes Sr(1) C(1) 2.887(3) yes Sr(1) C(2) 2.889(3) yes Sr(1) C(3) 2.818(3) yes Sr(1) C(4) 2.785(3) yes Sr(1) C(5) 2.809(3) yes O(1) C(15) 1.432(4) no C(1) C(2) 1.402(4) yes C(1) C(5) 1.427(4) yes C(1) C(6) 1.514(4) no C(2) C(3) 1.417(4) yes C(2) C(9) 1.511(4) no C(3) C(4) 1.399(4) yes C(4) C(5) 1.406(4) yes C(4) C(12) 1.510(4) no C(6) C(7) 1.490(6) no C(6) C(8) 1.511(6) no C(9) C(10) 1.498(6) no C(9) C(11) 1.523(5) no C(12) C(13) 1.522(5) no C(12) C(14) 1.498(5) no C(15) C(16) 1.443(6) no C(16) C(16) 1.500(10) no