#------------------------------------------------------------------------------
#$Date: 2014-07-23 10:49:31 +0100 (Wed, 23 Jul 2014) $
#$Revision: 120677 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/01/4000144.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_4000144
_journal_name_full 'Chemistry of Materials'
_journal_year    2002
_chemical_formula_sum     'C28 H46 Ba O2'
_chemical_formula_weight          551.99
_symmetry_cell_setting            monoclinic
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  C2/c
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y, -z+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'
_cell_length_a                    22.054(4)
_cell_length_b                    20.556(4)
_cell_length_c                    16.087(3)
_cell_angle_alpha                 90.00
_cell_angle_beta                  129.45(3)
_cell_angle_gamma                 90.00
_cell_volume                      5631.1(19)
_cell_formula_units_Z             8
_cell_measurement_temperature     193(2)
_cell_measurement_reflns_used     25
_cell_measurement_theta_min       3.0
_cell_measurement_theta_max       7.5
_exptl_crystal_description        prismatic
_exptl_crystal_colour             colorless
_exptl_crystal_size_max           0.50
_exptl_crystal_size_mid           0.50
_exptl_crystal_size_min           0.40
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.302
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              2288
_exptl_absorpt_coefficient_mu     1.430
_exptl_absorpt_correction_type    'psi-scan'
_exptl_absorpt_process_details  'North etal. (1968). Acta Cryst. A24, 351-359'
_exptl_absorpt_correction_T_min   0.8734
_exptl_absorpt_correction_T_max   1.0000
_diffrn_ambient_temperature       193(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'Rigaku AFC-7S'
_diffrn_measurement_method        'omega-2theta'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          3
_diffrn_standards_interval_count  200
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         <2.0
_diffrn_reflns_number             4258
_diffrn_reflns_av_R_equivalents   0.0244
_diffrn_reflns_av_sigmaI/netI     0.0388
_diffrn_reflns_limit_h_min        0
_diffrn_reflns_limit_h_max        25
_diffrn_reflns_limit_k_min        0
_diffrn_reflns_limit_k_max        23
_diffrn_reflns_limit_l_min        -18
_diffrn_reflns_limit_l_max        14
_diffrn_reflns_theta_min          2.55
_diffrn_reflns_theta_max          24.04
_reflns_number_total              4133
_reflns_number_gt                 3724
_reflns_threshold_expression      >2sigma(I)
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[\s^2^(Fo^2^)+(0.0637P)^2^+17.6983P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          4133
_refine_ls_number_parameters      298
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0471
_refine_ls_R_factor_gt            0.0409
_refine_ls_wR_factor_ref          0.1076
_refine_ls_wR_factor_gt           0.1042
_refine_ls_goodness_of_fit_ref    1.031
_refine_ls_restrained_S_all       1.031
_refine_ls_shift/su_max           0.003
_refine_ls_shift/su_mean          0.000
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Ba1 Ba 0.225010(15) 0.134195(14) 0.25156(2) 0.03013(12) Uani 1 d . . .
C1 C 0.3238(3) 0.0467(3) 0.4418(4) 0.0391(12) Uani 1 d . . .
C2 C 0.2497(3) 0.0157(3) 0.3781(4) 0.0404(12) Uani 1 d . . .
C3 C 0.1990(3) 0.0544(3) 0.3827(4) 0.0392(12) Uani 1 d . . .
C4 C 0.2409(3) 0.1079(3) 0.4494(4) 0.0377(12) Uani 1 d . . .
C5 C 0.3188(3) 0.1025(3) 0.4865(4) 0.0390(12) Uani 1 d . . .
C6 C 0.3978(3) 0.0228(3) 0.4633(5) 0.0556(16) Uani 1 d . . .
H6A H 0.4416 0.0233 0.5409 0.083 Uiso 1 calc R . .
H6B H 0.4100 0.0513 0.4268 0.083 Uiso 1 calc R . .
H6C H 0.3895 -0.0217 0.4359 0.083 Uiso 1 calc R . .
C7 C 0.2282(4) -0.0473(3) 0.3183(5) 0.0601(17) Uani 1 d . . .
H7A H 0.2032 -0.0761 0.3373 0.090 Uiso 1 calc R . .
H7B H 0.2757 -0.0682 0.3380 0.090 Uiso 1 calc R . .
H7C H 0.1917 -0.0389 0.2407 0.090 Uiso 1 calc R . .
C8 C 0.1144(3) 0.0367(3) 0.3322(5) 0.0599(17) Uani 1 d . . .
H8A H 0.1140 0.0144 0.3857 0.090 Uiso 1 calc R . .
H8B H 0.0924 0.0080 0.2704 0.090 Uiso 1 calc R . .
H8C H 0.0828 0.0765 0.3083 0.090 Uiso 1 calc R . .
C9 C 0.2108(4) 0.1577(3) 0.4838(6) 0.0588(16) Uani 1 d . . .
H9A H 0.2354 0.1508 0.5596 0.088 Uiso 1 calc R . .
H9B H 0.1537 0.1535 0.4394 0.088 Uiso 1 calc R . .
H9C H 0.2237 0.2014 0.4749 0.088 Uiso 1 calc R . .
C10 C 0.3857(4) 0.1495(3) 0.5642(5) 0.0564(16) Uani 1 d . . .
H10A H 0.4081 0.1390 0.6382 0.085 Uiso 1 calc R . .
H10B H 0.3656 0.1942 0.5473 0.085 Uiso 1 calc R . .
H10C H 0.4265 0.1455 0.5571 0.085 Uiso 1 calc R . .
C11 C 0.0671(3) 0.1984(2) 0.1219(4) 0.0330(11) Uani 1 d . . .
C12 C 0.1129(3) 0.2468(2) 0.1229(4) 0.0309(10) Uani 1 d . . .
C13 C 0.1312(3) 0.2248(2) 0.0578(4) 0.0323(11) Uani 1 d . . .
C14 C 0.0966(3) 0.1637(3) 0.0172(4) 0.0374(12) Uani 1 d . . .
C15 C 0.0573(3) 0.1471(2) 0.0579(4) 0.0385(12) Uani 1 d . . .
C16 C 0.0311(3) 0.2044(3) 0.1770(5) 0.0515(15) Uani 1 d . . .
H16A H -0.0122 0.2357 0.1377 0.077 Uiso 1 calc R . .
H16B H 0.0712 0.2195 0.2512 0.077 Uiso 1 calc R . .
H16C H 0.0113 0.1619 0.1775 0.077 Uiso 1 calc R . .
C17 C 0.1301(3) 0.3129(3) 0.1733(5) 0.0478(14) Uani 1 d . . .
H17A H 0.0808 0.3366 0.1388 0.072 Uiso 1 calc R . .
H17B H 0.1635 0.3372 0.1636 0.072 Uiso 1 calc R . .
H17C H 0.1574 0.3082 0.2504 0.072 Uiso 1 calc R . .
C18 C 0.1728(3) 0.2639(3) 0.0284(5) 0.0529(15) Uani 1 d . . .
H18A H 0.1440 0.3045 -0.0064 0.079 Uiso 1 calc R . .
H18B H 0.1752 0.2388 -0.0211 0.079 Uiso 1 calc R . .
H18C H 0.2262 0.2740 0.0937 0.079 Uiso 1 calc R . .
C19 C 0.0971(4) 0.1229(4) -0.0611(5) 0.069(2) Uani 1 d . . .
H19A H 0.0461 0.1265 -0.1333 0.104 Uiso 1 calc R . .
H19B H 0.1072 0.0773 -0.0381 0.104 Uiso 1 calc R . .
H19C H 0.1385 0.1386 -0.0624 0.104 Uiso 1 calc R . .
C20 C 0.0120(4) 0.0860(3) 0.0340(5) 0.0669(19) Uani 1 d . . .
H20A H -0.0231 0.0775 -0.0436 0.100 Uiso 1 calc R . .
H20B H -0.0191 0.0908 0.0579 0.100 Uiso 1 calc R . .
H20C H 0.0485 0.0495 0.0722 0.100 Uiso 1 calc R . .
O1 O 0.3518(2) 0.2134(2) 0.3326(3) 0.0514(10) Uani 1 d . . .
C21 C 0.4272(3) 0.1935(3) 0.3662(5) 0.0553(16) Uani 1 d . . .
H21A H 0.4253(3) 0.148(2) 0.3447(10) 0.066 Uiso 1 calc R . .
H21B H 0.4683(18) 0.1972(3) 0.445(3) 0.066 Uiso 1 calc R . .
C22 C 0.4432(3) 0.2396(3) 0.3090(5) 0.0536(16) Uani 1 d . . .
H22A H 0.4260(8) 0.2200(9) 0.239(3) 0.064 Uiso 1 calc R . .
H22B H 0.501(2) 0.2507(5) 0.356(2) 0.064 Uiso 1 calc R . .
C23 C 0.3951(3) 0.2994(3) 0.2875(5) 0.0554(16) Uani 1 d . . .
H23A H 0.4288(15) 0.3376(17) 0.3232(16) 0.066 Uiso 1 calc R . .
H23B H 0.3564(17) 0.3081(5) 0.210(3) 0.066 Uiso 1 calc R . .
C24 C 0.3553(4) 0.2826(3) 0.3337(5) 0.0560(16) Uani 1 d . . .
H24A H 0.3827(13) 0.2976(8) 0.400(3) 0.067 Uiso 1 calc R . .
H24B H 0.308(2) 0.2995(9) 0.2939(19) 0.067 Uiso 1 calc R . .
O2 O 0.2861(2) 0.0671(2) 0.1684(3) 0.0498(10) Uani 1 d . . .
C25 C 0.3120(5) 0.0024(4) 0.1745(6) 0.073(2) Uani 1 d . . .
H25A H 0.2730(19) -0.0216(12) 0.100(3) 0.088 Uiso 1 calc R . .
H25B H 0.3169(5) -0.0244(14) 0.234(3) 0.088 Uiso 1 calc R . .
C26 C 0.3924(4) 0.0115(5) 0.2036(6) 0.082(3) Uani 1 d . . .
H26A H 0.431(2) 0.0141(5) 0.277(4) 0.099 Uiso 1 calc R . .
H26B H 0.4034(8) -0.023(2) 0.1777(15) 0.099 Uiso 1 calc R . .
C27 C 0.3848(4) 0.0746(4) 0.1497(6) 0.073(2) Uani 1 d . . .
H27A H 0.3838(4) 0.0664(5) 0.086(3) 0.088 Uiso 1 calc R . .
H27B H 0.430(2) 0.1056(16) 0.203(3) 0.088 Uiso 1 calc R . .
C28 C 0.3070(3) 0.1023(4) 0.1118(5) 0.0576(16) Uani 1 d . . .
H28A H 0.3125(4) 0.150(2) 0.1288(8) 0.069 Uiso 1 calc R . .
H28B H 0.2655(18) 0.0965(4) 0.032(3) 0.069 Uiso 1 calc R . .
loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
Ba1 0.02293(17) 0.03887(19) 0.02516(18) 0.00396(12) 0.01367(14) 0.00272(12)
C1 0.034(3) 0.052(3) 0.024(2) 0.006(2) 0.015(2) 0.011(2)
C2 0.042(3) 0.041(3) 0.028(3) 0.007(2) 0.017(2) 0.003(2)
C3 0.033(3) 0.045(3) 0.036(3) 0.014(2) 0.020(2) 0.001(2)
C4 0.039(3) 0.039(3) 0.035(3) 0.004(2) 0.023(2) 0.005(2)
C5 0.037(3) 0.048(3) 0.026(2) 0.001(2) 0.017(2) -0.004(2)
C6 0.046(3) 0.075(4) 0.046(3) 0.017(3) 0.029(3) 0.024(3)
C7 0.070(4) 0.047(3) 0.053(4) -0.004(3) 0.035(4) -0.001(3)
C8 0.040(3) 0.064(4) 0.069(4) 0.020(3) 0.031(3) -0.003(3)
C9 0.069(4) 0.055(4) 0.067(4) 0.002(3) 0.050(4) 0.009(3)
C10 0.051(4) 0.071(4) 0.038(3) -0.013(3) 0.024(3) -0.020(3)
C11 0.027(2) 0.040(3) 0.036(3) 0.011(2) 0.022(2) 0.008(2)
C12 0.022(2) 0.038(3) 0.023(2) 0.003(2) 0.010(2) 0.002(2)
C13 0.026(2) 0.043(3) 0.025(2) 0.003(2) 0.014(2) -0.002(2)
C14 0.031(3) 0.049(3) 0.022(2) -0.003(2) 0.012(2) 0.006(2)
C15 0.026(3) 0.036(3) 0.038(3) 0.006(2) 0.013(2) 0.002(2)
C16 0.040(3) 0.073(4) 0.053(3) 0.018(3) 0.035(3) 0.014(3)
C17 0.044(3) 0.040(3) 0.043(3) -0.006(2) 0.020(3) -0.002(2)
C18 0.039(3) 0.083(4) 0.039(3) 0.014(3) 0.026(3) -0.002(3)
C19 0.051(4) 0.092(5) 0.040(3) -0.020(3) 0.017(3) 0.023(4)
C20 0.051(4) 0.047(4) 0.062(4) 0.005(3) 0.017(3) -0.010(3)
O1 0.041(2) 0.067(3) 0.046(2) -0.0092(19) 0.0278(19) -0.017(2)
C21 0.035(3) 0.069(4) 0.041(3) -0.006(3) 0.014(3) 0.003(3)
C22 0.038(3) 0.075(4) 0.051(3) -0.018(3) 0.030(3) -0.020(3)
C23 0.041(3) 0.070(4) 0.046(3) -0.002(3) 0.023(3) -0.015(3)
C24 0.039(3) 0.069(4) 0.053(4) -0.011(3) 0.026(3) -0.008(3)
O2 0.043(2) 0.066(3) 0.042(2) -0.0062(19) 0.0272(19) 0.0053(19)
C25 0.088(5) 0.068(5) 0.051(4) -0.008(3) 0.038(4) 0.014(4)
C26 0.056(4) 0.130(8) 0.048(4) -0.008(4) 0.028(4) 0.039(5)
C27 0.044(4) 0.106(6) 0.070(4) -0.023(4) 0.036(4) 0.002(4)
C28 0.043(3) 0.089(5) 0.050(3) -0.008(3) 0.033(3) -0.001(3)
_cod_database_code 4000144
_journal_paper_doi 10.1021/cm0111130