#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1100794.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_1100794
_chemical_formula_sum     'C16 H44 B8 Fe Si4'
_chemical_formula_weight          491.20
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0033   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'B'  'B'   0.0013   0.0007
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Si'  'Si'   0.0817   0.0704
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Fe'  'Fe'   0.3463   0.8444
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting            orthorhombic
_symmetry_space_group_name_H-M    P2(1)2(1)2(1)
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'
_cell_length_a                    10.932(2)
_cell_length_b                    12.939(3)
_cell_length_c                    22.815(5)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      3227.2(11)
_cell_formula_units_Z             4
_cell_measurement_temperature     220(2)
_cell_measurement_reflns_used     30
_cell_measurement_theta_min       5.0
_cell_measurement_theta_max       10.0
_exptl_crystal_description        plates
_exptl_crystal_colour             red
_exptl_crystal_size_max           0.50
_exptl_crystal_size_mid           0.20
_exptl_crystal_size_min           0.10
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.011
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1048
_exptl_absorpt_coefficient_mu     0.619
_exptl_absorpt_correction_type    'psi scan'
_exptl_absorpt_correction_T_min   0.747
_exptl_absorpt_correction_T_max   0.941
_exptl_absorpt_process_details    'Siemens XEMP'
_diffrn_ambient_temperature       220(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   'Siemens P3'
_diffrn_measurement_method        'omega scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          3
_diffrn_standards_interval_count  147
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         5.30
_diffrn_reflns_number             1731
_diffrn_reflns_av_R_equivalents   0.0000
_diffrn_reflns_av_sigmaI/netI     0.262
_diffrn_reflns_limit_h_min        0
_diffrn_reflns_limit_h_max        10
_diffrn_reflns_limit_k_min        0
_diffrn_reflns_limit_k_max        12
_diffrn_reflns_limit_l_min        0
_diffrn_reflns_limit_l_max        22
_diffrn_reflns_theta_min          1.79
_diffrn_reflns_theta_max          20.04
_reflns_number_total              1731
_reflns_number_gt                 793
_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^)+(0.0859P)^2^+0.9810P] 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     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_abs_structure_details
 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack    0.33(15)
_refine_ls_number_reflns          1731
_refine_ls_number_parameters      154
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.222
_refine_ls_R_factor_gt            0.097
_refine_ls_wR_factor_ref          0.246
_refine_ls_wR_factor_gt           0.186
_refine_ls_goodness_of_fit_ref    1.023
_refine_ls_restrained_S_all       1.023
_refine_ls_shift/su_max           0.000
_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_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Fe Fe 0.1055(4) 0.4641(3) 0.83269(17) 0.0337(12) Uani 1 1 d . . .
Si1 Si 0.2505(10) 0.6658(7) 0.9337(4) 0.065(3) Uani 1 1 d . . .
Si2 Si 0.3091(9) 0.4461(7) 0.7035(4) 0.058(3) Uani 1 1 d . . .
Si3 Si -0.2289(7) 0.4899(6) 0.8587(4) 0.054(3) Uani 1 1 d . . .
Si4 Si 0.2078(9) 0.2461(7) 0.9324(4) 0.059(3) Uani 1 1 d . . .
C1 C 0.209(2) 0.5989(18) 0.8632(10) 0.029(7) Uiso 1 1 d . . .
B2 B 0.297(3) 0.515(2) 0.8304(14) 0.049(10) Uiso 1 1 d . . .
H2 H 0.3828 0.4806 0.8458 0.058 Uiso 1 1 calc R . .
C3 C 0.235(2) 0.5072(17) 0.7668(9) 0.028(7) Uiso 1 1 d . . .
B4 B 0.103(3) 0.567(2) 0.7628(14) 0.048(10) Uiso 1 1 d . . .
H4 H 0.0416 0.5740 0.7248 0.057 Uiso 1 1 calc R . .
B5 B 0.097(3) 0.623(2) 0.8265(14) 0.027(9) Uiso 1 1 d . . .
H5 H 0.0244 0.6766 0.8405 0.032 Uiso 1 1 calc R . .
B6 B 0.234(3) 0.630(3) 0.7938(14) 0.045(10) Uiso 1 1 d . . .
H6 H 0.2818 0.6986 0.7768 0.054 Uiso 1 1 calc R . .
C11 C -0.074(2) 0.4234(18) 0.8528(10) 0.037(8) Uiso 1 1 d . . .
B12 B 0.009(3) 0.397(3) 0.9043(17) 0.053(12) Uiso 1 1 d . . .
H12 H -0.0032 0.4218 0.9500 0.064 Uiso 1 1 calc R . .
C13 C 0.107(3) 0.3231(19) 0.8832(10) 0.034(7) Uiso 1 1 d . . .
B14 B 0.100(4) 0.305(3) 0.8157(14) 0.050(11) Uiso 1 1 d . . .
H14 H 0.1591 0.2540 0.7898 0.059 Uiso 1 1 calc R . .
B15 B -0.030(3) 0.376(3) 0.7902(16) 0.052(11) Uiso 1 1 d . . .
H15 H -0.0718 0.3805 0.7465 0.063 Uiso 1 1 calc R . .
B16 B -0.036(3) 0.294(3) 0.8597(14) 0.050(11) Uiso 1 1 d . . .
H16 H -0.0938 0.2260 0.8684 0.060 Uiso 1 1 calc R . .
C21 C 0.130(3) 0.646(2) 0.9892(12) 0.079(11) Uiso 1 1 d . . .
H21A H 0.1511 0.6825 1.0244 0.119 Uiso 1 1 calc R . .
H21B H 0.1224 0.5736 0.9976 0.119 Uiso 1 1 calc R . .
H21C H 0.0534 0.6717 0.9745 0.119 Uiso 1 1 calc R . .
C22 C 0.393(4) 0.620(3) 0.9635(14) 0.115(15) Uiso 1 1 d . . .
H22A H 0.3828 0.5508 0.9779 0.173 Uiso 1 1 calc R . .
H22B H 0.4183 0.6643 0.9950 0.173 Uiso 1 1 calc R . .
H22C H 0.4546 0.6204 0.9334 0.173 Uiso 1 1 calc R . .
C23 C 0.252(4) 0.806(3) 0.9155(15) 0.113(15) Uiso 1 1 d . . .
H23A H 0.3036 0.8176 0.8821 0.170 Uiso 1 1 calc R . .
H23B H 0.2831 0.8444 0.9483 0.170 Uiso 1 1 calc R . .
H23C H 0.1704 0.8286 0.9068 0.170 Uiso 1 1 calc R . .
C24 C 0.424(3) 0.342(3) 0.7257(14) 0.102(13) Uiso 1 1 d . . .
H24A H 0.4929 0.3736 0.7443 0.153 Uiso 1 1 calc R . .
H24B H 0.4502 0.3051 0.6915 0.153 Uiso 1 1 calc R . .
H24C H 0.3854 0.2947 0.7525 0.153 Uiso 1 1 calc R . .
C25 C 0.387(3) 0.549(2) 0.6616(13) 0.104(11) Uiso 1 1 d . . .
H25A H 0.4506 0.5783 0.6852 0.156 Uiso 1 1 calc R . .
H25B H 0.3288 0.6012 0.6513 0.156 Uiso 1 1 calc R . .
H25C H 0.4216 0.5197 0.6267 0.156 Uiso 1 1 calc R . .
C26 C 0.196(3) 0.381(2) 0.6563(13) 0.087(11) Uiso 1 1 d . . .
H26A H 0.2368 0.3359 0.6296 0.131 Uiso 1 1 calc R . .
H26B H 0.1506 0.4323 0.6346 0.131 Uiso 1 1 calc R . .
H26C H 0.1401 0.3422 0.6802 0.131 Uiso 1 1 calc R . .
C27 C -0.220(3) 0.586(2) 0.9195(12) 0.082(12) Uiso 1 1 d . . .
H27A H -0.3000 0.6123 0.9277 0.122 Uiso 1 1 calc R . .
H27B H -0.1670 0.6416 0.9082 0.122 Uiso 1 1 calc R . .
H27C H -0.1877 0.5529 0.9539 0.122 Uiso 1 1 calc R . .
C29 C -0.264(3) 0.557(3) 0.7878(13) 0.110(14) Uiso 1 1 d . . .
H29A H -0.2000 0.6056 0.7793 0.165 Uiso 1 1 calc R . .
H29B H -0.3405 0.5919 0.7908 0.165 Uiso 1 1 calc R . .
H29C H -0.2677 0.5064 0.7569 0.165 Uiso 1 1 calc R . .
C28 C -0.347(3) 0.386(2) 0.8750(13) 0.077(12) Uiso 1 1 d . . .
H28A H -0.3599 0.3819 0.9165 0.116 Uiso 1 1 calc R . .
H28B H -0.3173 0.3204 0.8610 0.116 Uiso 1 1 calc R . .
H28C H -0.4222 0.4026 0.8558 0.116 Uiso 1 1 calc R . .
C30 C 0.360(3) 0.215(3) 0.8971(16) 0.128(17) Uiso 1 1 d . . .
H30A H 0.4100 0.1776 0.9242 0.192 Uiso 1 1 calc R . .
H30B H 0.4004 0.2787 0.8866 0.192 Uiso 1 1 calc R . .
H30C H 0.3468 0.1746 0.8625 0.192 Uiso 1 1 calc R . .
C31 C 0.243(3) 0.323(2) 0.9999(14) 0.096(13) Uiso 1 1 d . . .
H31A H 0.2921 0.2826 1.0260 0.145 Uiso 1 1 calc R . .
H31B H 0.1675 0.3413 1.0192 0.145 Uiso 1 1 calc R . .
H31C H 0.2858 0.3848 0.9892 0.145 Uiso 1 1 calc R . .
C32 C 0.130(4) 0.123(3) 0.9479(16) 0.138(17) Uiso 1 1 d . . .
H32A H 0.1293 0.0809 0.9132 0.206 Uiso 1 1 calc R . .
H32B H 0.0475 0.1361 0.9601 0.206 Uiso 1 1 calc R . .
H32C H 0.1727 0.0869 0.9786 0.206 Uiso 1 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
Fe 0.034(2) 0.035(2) 0.032(2) 0.000(3) 0.001(2) 0.002(3)
Si1 0.075(8) 0.063(7) 0.056(7) -0.029(6) -0.007(6) -0.016(6)
Si2 0.069(7) 0.054(7) 0.050(5) 0.004(6) 0.018(5) -0.018(6)
Si3 0.032(5) 0.052(7) 0.077(6) 0.012(5) 0.006(5) 0.000(5)
Si4 0.048(6) 0.057(7) 0.071(7) 0.011(6) 0.000(6) 0.022(6)