#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$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_paper_doi               10.1021/cm0111130
_journal_year                    2002
_chemical_formula_sum            'C28 H46 Ba O2'
_chemical_formula_weight         551.99
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 129.45(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.054(4)
_cell_length_b                   20.556(4)
_cell_length_c                   16.087(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      7.5
_cell_measurement_theta_min      3.0
_cell_volume                     5631.1(19)
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'Rigaku AFC-7S'
_diffrn_measurement_method       omega-2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4258
_diffrn_reflns_theta_max         24.04
_diffrn_reflns_theta_min         2.55
_diffrn_standards_decay_%        <2.0
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  ?
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.430
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8734
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
'North etal. (1968). Acta Cryst. A24, 351-359'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4133
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0637P)²+17.6983P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1076
_reflns_number_gt                3724
_reflns_number_total             4133
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4000144
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'
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 . .
