data_2001819
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 1993
_journal_volume C49
_journal_page_first 808
_journal_page_last 810
loop_
_publ_author_name
'Rheingold, A.L.'
'White, C.B.'
'Haggerty, B.S.'
'Kirlin, P.'
'Gardiner, R.A.'
_chemical_formula_moiety ?
_chemical_formula_sum 'C22 H42 O10 Ba1'
_chemical_formula_weight 603.9
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_space_group_name_Hall '-P 1'
_cell_length_a 7.705(11)
_cell_length_b 9.664(10)
_cell_length_c 11.285(14)
_cell_angle_alpha 82.17(9)
_cell_angle_beta 70.42(9)
_cell_angle_gamma 71.75(9)
_cell_volume 751.7(15)
_cell_formula_units_Z 1
_cell_measurement_reflns_used 25
_cell_measurement_theta_min 20
_cell_measurement_theta_max 25
_cell_measurement_temperature 295
_exptl_crystal_description 'Cube'
_exptl_crystal_colour 'Colorless'
_exptl_crystal_size_max 0.48
_exptl_crystal_size_mid 0.40
_exptl_crystal_size_min 0.40
_exptl_crystal_size_rad ?
_exptl_crystal_density_diffrn 1.334
_exptl_crystal_density_meas ?
_exptl_absorpt_coefficient_mu 1.365
_exptl_absorpt_correction_type 'none'
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_T_max ?
_diffrn_radiation_type 'MoK\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_measurement_device 'Siemens P4'
_diffrn_measurement_method '\w'
_diffrn_reflns_number 2085
_diffrn_reflns_av_R_equivalents 0.0276
_diffrn_reflns_theta_max 45.0
_diffrn_reflns_limit_h_min -7
_diffrn_reflns_limit_h_max 8
_diffrn_reflns_limit_k_min -10
_diffrn_reflns_limit_k_max 10
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_limit_l_max 12
_diffrn_standards_number 3
_diffrn_standards_interval_count 197
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% <2
_reflns_number_total 1966
_reflns_number_observed 1922
_reflns_observed_criterion F~o~>4\s(F~o~)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_obs 0.0561
_refine_ls_wR_factor_obs 0.0732
_refine_ls_goodness_of_fit_obs 1.72
_refine_ls_number_reflns 1922
_refine_ls_number_parameters 152
_refine_ls_hydrogen_treatment 'noref'
_refine_ls_weighting_scheme '1/[\s^2^(F~o~)+0.001F~o~^2^]'
_refine_ls_shift/esd_max 0.035
_refine_diff_density_max 2.91
_refine_diff_density_min -0.54
_refine_ls_extinction_method 'Empirical isotropic'
_refine_ls_extinction_coef '1.88553, 0.00211'
_atom_type_scat_source 'IntTabIV'
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