#------------------------------------------------------------------------------ #$Date: 2015-04-02 14:22:18 +0300 (Thu, 02 Apr 2015) $ #$Revision: 134621 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/00/18/2001819.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_2001819 loop_ _publ_author_name 'Rheingold, A. L.' 'White, C. B.' 'Haggerty, B. S.' 'Kirlin, P.' 'Gardiner, R. A.' _publ_section_title ; Barium bis(trimethylacetate)--18-crown-6 (1/1) ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 808 _journal_page_last 810 _journal_paper_doi 10.1107/S0108270192010825 _journal_volume 49 _journal_year 1993 _chemical_formula_sum 'C22 H42 Ba O10' _chemical_formula_weight 603.9 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_type_scat_source IntTabIV _cell_angle_alpha 82.17(9) _cell_angle_beta 70.42(9) _cell_angle_gamma 71.75(9) _cell_formula_units_Z 1 _cell_length_a 7.705(11) _cell_length_b 9.664(10) _cell_length_c 11.285(14) _cell_measurement_reflns_used 25 _cell_measurement_temperature 295 _cell_measurement_theta_max 25 _cell_measurement_theta_min 20 _cell_volume 751.4(17) _diffrn_measurement_device 'Siemens P4' _diffrn_measurement_method \w _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0276 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 2085 _diffrn_reflns_theta_max 45.0 _diffrn_standards_decay_% <2 _diffrn_standards_interval_count 197 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 1.365 _exptl_absorpt_correction_type none _exptl_crystal_colour Colorless _exptl_crystal_density_diffrn 1.334 _exptl_crystal_description Cube _exptl_crystal_size_max 0.48 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.40 _refine_diff_density_max 2.91 _refine_diff_density_min -0.54 _refine_ls_extinction_coef '1.88553, 0.00211' _refine_ls_extinction_method 'Empirical isotropic' _refine_ls_goodness_of_fit_obs 1.72 _refine_ls_hydrogen_treatment noref _refine_ls_number_parameters 152 _refine_ls_number_reflns 1922 _refine_ls_R_factor_obs 0.0561 _refine_ls_shift/esd_max 0.035 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/[\s^2^(F~o~)+0.001F~o~^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.0732 _reflns_number_observed 1922 _reflns_number_total 1966 _reflns_observed_criterion F~o~>4\s(F~o~) _[local]_cod_data_source_file cr1022.cif _[local]_cod_data_source_block cr1022_structure_1_of_1 _[local]_cod_chemical_formula_sum_orig 'C22 H42 O10 Ba1' _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~)+0.001F~o~^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~o~)+0.001F~o~^2^]'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 751.7(15) _cod_database_code 2001819 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ba 0 0 0 .0400(10) O(1) .3316(9) .0095(7) -.2014(6) .061(3) O(2) .3641(9) -.1747(7) .0119(6) .061(3) O(3) .0229(10) -.2266(7) .1868(6) .063(3) O(4) -.0919(13) .2695(7) .1103(6) .082(4) O(5) .0445(9) .0834(7) .2184(6) .063(3) C(1) -.3247(17) -.1386(13) .2724(11) .081(6) C(2) .5112(14) -.0488(13) -.1778(11) .076(5) C(3) .5108(14) -.1945(13) -.1082(11) .080(5) C(4) .3582(16) -.3078(11) .0819(11) .072(5) C(5) .2055(15) -.2758(11) .2055(10) .070(5) C(6) -.1325(17) -.1925(11) .3016(10) .074(5) C(7) -.0573(13) .2085(10) .2116(9) .053(4) C(8) -.1570(15) .3008(10) .3332(9) .062(4) C(9) -.012(2) .3625(19) .3547(15) .146(11) C(10) -.225(3) .2059(19) .4426(13) .185(15) C(11) -.322(3) .426(2) .3227(17) .241(16) H(1A) -.4310 -.1260 .3487 .080 H(1B) -.3299 -.2120 .2252 .080 H(2A) .6152 -.0591 -.2552 .080 H(3A) .4879 -.2558 -.1581 .080 H(3B) .6336 -.2411 -.0959 .080 H(4A) .4808 -.3564 .0938 .080 H(4B) .3288 -.3706 .0370 .080 H(5A) .2131 -.3612 .2602 .080 H(5B) .2230 -.2008 .2444 .080 H(6A) -.1205 -.1151 .3407 .080 H(6B) -.1285 -.2760 .3585 .080 H(9A) -.0689 .4190 .4290 .080 H(9B) .0938 .2825 .3647 .080 H(9C) .0325 .4229 .2832 .080 H(10A) -.2855 .2631 .5165 .080 H(10B) -.3167 .1677 .4278 .080 H(10C) -.1197 .1268 .4548 .080 H(11A) -.3791 .4793 .3989 .080 H(11B) -.2692 .4877 .2547 .080 H(11C) -.4173 .3964 .3041 .080 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 O(1) Ba O(2) 60.2(2) yes O(2) Ba O(3) 60.6(2) yes O(2) Ba O(4) 109.5(3) yes O(1) Ba O(5) 107.2(2) yes O(3) Ba O(5) 66.7(2) yes O(1) Ba C(7) 109.7(2) yes O(3) Ba C(7) 85.8(2) yes O(5) Ba C(7) 22.8(2) yes O(2) Ba O(1A) 119.8(2) yes O(4) Ba O(1A) 78.8(2) yes C(7) Ba O(1A) 70.3(2) yes O(3) Ba O(2A) 119.4(2) yes O(5) Ba O(2A) 106.1(2) yes O(1A) Ba O(2A) 60.2(2) yes O(4) Ba O(3A) 70.8(2) yes C(7) Ba O(3A) 94.2(2) yes O(5) Ba O(4A) 134.0(2) yes O(5) Ba O(5A) 180.00(10) yes C(7) Ba C(7A) 180.00(10) yes Ba O(1) C(2) 117.1(6) yes C(2) O(1) C(1A) 111.2(9) yes Ba O(2) C(4) 113.2(6) yes Ba O(3) C(5) 112.8(6) yes C(5) O(3) C(6) 113.1(9) yes Ba O(5) C(7) 93.1(7) yes O(1) Ba O(3) 119.4(2) yes O(1) Ba O(4) 101.2(2) yes O(3) Ba O(4) 109.2(2) yes O(2) Ba O(5) 73.9(2) yes O(4) Ba O(5) 46.0(2) yes O(2) Ba C(7) 94.0(2) yes O(4) Ba C(7) 23.9(2) yes O(1) Ba O(1A) 180.00(10) yes O(3) Ba O(1A) 60.6(2) yes O(5) Ba O(1A) 72.8(2) yes O(2) Ba O(2A) 180.00(10) yes O(4) Ba O(2A) 70.5(3) yes C(7) Ba O(2A) 86.0(2) yes O(3) Ba O(3A) 180.00(10) yes O(5) Ba O(3A) 113.3(2) yes O(4) Ba O(4A) 180.00(10) yes C(7) Ba O(4A) 156.1(2) yes C(7) Ba O(5A) 157.2(2) yes O(5A) Ba C(7A) 22.8(2) yes Ba O(1) C(1A) 116.8(5) yes Ba O(2) C(3) 113.8(6) yes C(3) O(2) C(4) 112.9(7) yes Ba O(3) C(6) 112.8(5) yes Ba O(4) C(7) 93.0(6) yes C(6) C(1) O(1A) 109.1(10) yes O(1) C(2) C(3) 107.4(10) yes O(2) C(4) C(5) 108.8(7) yes O(3) C(6) C(1) 109.6(10) yes Ba C(7) O(5) 64.1(6) yes Ba C(7) C(8) 159.5(7) yes O(5) C(7) C(8) 119.3(9) yes C(7) C(8) C(10) 109.4(10) yes C(7) C(8) C(11) 113.0(11) yes C(10) C(8) C(11) 108.9(12) yes O(2) C(3) C(2) 110.4(8) yes O(3) C(5) C(4) 109.6(10) yes Ba C(7) O(4) 63.1(5) yes O(4) C(7) O(5) 123.8(9) yes O(4) C(7) C(8) 116.9(7) yes C(7) C(8) C(9) 108.7(9) yes C(9) C(8) C(10) 109.8(14) yes C(9) C(8) C(11) 107.0(14) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Ba O(1) 2.813(6) yes Ba O(3) 2.832(6) yes Ba O(5) 2.847(8) yes O(1) C(2) 1.423(13) yes O(2) C(3) 1.436(11) yes O(3) C(5) 1.416(15) yes O(4) C(7) 1.283(12) yes C(1) C(6) 1.540(19) yes C(4) C(5) 1.489(14) yes C(8) C(9) 1.51(3) yes C(8) C(11) 1.48(2) yes Ba O(2) 2.825(6) yes Ba O(4) 2.822(8) yes Ba C(7) 3.160(11) yes O(1) C(1A) 1.384(13) yes O(2) C(4) 1.419(12) yes O(3) C(6) 1.433(11) yes O(5) C(7) 1.228(10) yes C(2) C(3) 1.515(17) yes C(7) C(8) 1.572(13) yes C(8) C(10) 1.483(19) yes