#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1100796.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_1100796
_chemical_formula_sum      'C14 H38 B4 Co N2 Si2'
_chemical_formula_weight          392.81
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  P2(1)/n
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'
 'N'  'N'   0.0061   0.0033
 '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'
 'Co'  'Co'   0.3494   0.9721
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting            monoclinic
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'
_cell_length_a                    8.329(2)
_cell_length_b                    19.648(6)
_cell_length_c                    14.570(4)
_cell_angle_alpha                 90.00
_cell_angle_beta                  94.38(2)
_cell_angle_gamma                 90.00
_cell_volume                      2377.4(11)
_cell_formula_units_Z             4
_cell_measurement_temperature     230(2)
_cell_measurement_reflns_used     30
_cell_measurement_theta_min       10.0
_cell_measurement_theta_max       15.0
_exptl_crystal_description        plates
_exptl_crystal_colour             'dark-orange'
_exptl_crystal_size_max           0.35
_exptl_crystal_size_mid           0.20
_exptl_crystal_size_min           0.05
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.097
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              844
_exptl_absorpt_coefficient_mu     0.821
_exptl_absorpt_correction_type    'psi scan'
_exptl_absorpt_correction_T_min   0.544
_exptl_absorpt_correction_T_max   0.583
_exptl_absorpt_process_details    'Siemens XEMP'
_diffrn_ambient_temperature       230(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  200
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         n/a
_diffrn_reflns_number             2566
_diffrn_reflns_av_R_equivalents   0.000
_diffrn_reflns_av_sigmaI/netI     0.051
_diffrn_reflns_limit_h_min        -8
_diffrn_reflns_limit_h_max        8
_diffrn_reflns_limit_k_min        0
_diffrn_reflns_limit_k_max        19
_diffrn_reflns_limit_l_min        0
_diffrn_reflns_limit_l_max        14
_diffrn_reflns_theta_min          2.50
_diffrn_reflns_theta_max          21.02
_reflns_number_total              2566
_reflns_number_gt                 1815
_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^)+(0.0438P)^2^+1.2173P] 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      SHELXL
_refine_ls_extinction_coef        0.0002(4)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_number_reflns          2566
_refine_ls_number_parameters      218
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.065
_refine_ls_R_factor_gt            0.041
_refine_ls_wR_factor_ref          0.101
_refine_ls_wR_factor_gt           0.089
_refine_ls_goodness_of_fit_ref    1.038
_refine_ls_restrained_S_all       1.038
_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
Co Co 0.19564(7) 0.20324(3) 0.53046(4) 0.0390(2) Uani 1 1 d . . .
Si1 Si 0.29753(18) 0.37891(7) 0.45866(10) 0.0556(4) Uani 1 1 d . . .
Si2 Si 0.30362(19) 0.09058(7) 0.33742(10) 0.0584(5) Uani 1 1 d . . .
C1 C 0.3078(5) 0.2854(2) 0.4654(3) 0.0404(11) Uani 1 1 d . . .
B2 B 0.2255(6) 0.2342(3) 0.3960(4) 0.0426(14) Uani 1 1 d . . .
H2 H 0.1358 0.2462 0.3389 0.051 Uiso 1 1 calc R . .
C3 C 0.3107(5) 0.1641(2) 0.4147(3) 0.0388(11) Uani 1 1 d . . .
B4 B 0.4227(6) 0.1671(3) 0.5039(4) 0.0429(14) Uani 1 1 d . . .
H4 H 0.4953 0.1248 0.5343 0.051 Uiso 1 1 calc R . .
B5 B 0.4223(6) 0.2492(3) 0.5374(4) 0.0450(15) Uani 1 1 d . . .
H5 H 0.4950 0.2733 0.5946 0.054 Uiso 1 1 calc R . .
B6 B 0.4384(6) 0.2310(3) 0.4210(4) 0.0433(14) Uani 1 1 d . . .
H6 H 0.5390 0.2420 0.3786 0.052 Uiso 1 1 calc R . .
C7 C 0.1582(8) 0.4079(3) 0.3597(4) 0.100(2) Uani 1 1 d . . .
H7A H 0.0502 0.3942 0.3696 0.150 Uiso 1 1 calc R . .
H7B H 0.1900 0.3878 0.3039 0.150 Uiso 1 1 calc R . .
H7C H 0.1629 0.4566 0.3550 0.150 Uiso 1 1 calc R . .
C8 C 0.5021(7) 0.4124(3) 0.4413(4) 0.0802(19) Uani 1 1 d . . .
H8A H 0.4948 0.4598 0.4256 0.120 Uiso 1 1 calc R . .
H8B H 0.5467 0.3877 0.3923 0.120 Uiso 1 1 calc R . .
H8C H 0.5703 0.4069 0.4969 0.120 Uiso 1 1 calc R . .
C9 C 0.2319(7) 0.4141(3) 0.5670(4) 0.089(2) Uani 1 1 d . . .
H9A H 0.1249 0.3985 0.5758 0.134 Uiso 1 1 calc R . .
H9B H 0.2325 0.4629 0.5641 0.134 Uiso 1 1 calc R . .
H9C H 0.3040 0.3992 0.6175 0.134 Uiso 1 1 calc R . .
C10 C 0.1715(11) 0.1034(4) 0.2338(5) 0.179(5) Uani 1 1 d . . .
H10A H 0.1672 0.0624 0.1977 0.268 Uiso 1 1 calc R . .
H10B H 0.2121 0.1399 0.1984 0.268 Uiso 1 1 calc R . .
H10C H 0.0653 0.1146 0.2504 0.268 Uiso 1 1 calc R . .
C11 C 0.5123(8) 0.0717(4) 0.3046(5) 0.131(3) Uani 1 1 d . . .
H11A H 0.5105 0.0315 0.2671 0.197 Uiso 1 1 calc R . .
H11B H 0.5822 0.0646 0.3592 0.197 Uiso 1 1 calc R . .
H11C H 0.5510 0.1094 0.2707 0.197 Uiso 1 1 calc R . .
C12 C 0.2409(9) 0.0149(3) 0.3992(5) 0.113(3) Uani 1 1 d . . .
H12A H 0.1296 0.0191 0.4112 0.170 Uiso 1 1 calc R . .
H12B H 0.3054 0.0107 0.4564 0.170 Uiso 1 1 calc R . .
H12C H 0.2548 -0.0249 0.3622 0.170 Uiso 1 1 calc R . .
N21 N -0.0509(4) 0.2069(2) 0.5182(3) 0.0617(12) Uani 1 1 d . . .
N22 N 0.1724(5) 0.1674(2) 0.6577(3) 0.0624(12) Uani 1 1 d . . .
C23 C -0.1037(8) 0.1821(4) 0.6053(6) 0.128(3) Uani 1 1 d . . .
H23A H -0.1906 0.2112 0.6225 0.154 Uiso 1 1 calc R . .
H23B H -0.1483 0.1369 0.5949 0.154 Uiso 1 1 calc R . .
C24 C 0.0004(8) 0.1788(6) 0.6734(5) 0.164(5) Uani 1 1 d . . .
H24A H -0.0321 0.1424 0.7131 0.197 Uiso 1 1 calc R . .
H24B H -0.0059 0.2208 0.7078 0.197 Uiso 1 1 calc R . .
C25 C -0.1210(6) 0.1633(3) 0.4434(5) 0.108(3) Uani 1 1 d . . .
H25A H -0.0810 0.1178 0.4519 0.161 Uiso 1 1 calc R . .
H25B H -0.0917 0.1806 0.3854 0.161 Uiso 1 1 calc R . .
H25C H -0.2362 0.1632 0.4442 0.161 Uiso 1 1 calc R . .
C26 C -0.1083(6) 0.2766(3) 0.5016(4) 0.0723(17) Uani 1 1 d . . .
H26A H -0.0720 0.2928 0.4446 0.108 Uiso 1 1 calc R . .
H26B H -0.0667 0.3054 0.5510 0.108 Uiso 1 1 calc R . .
H26C H -0.2238 0.2772 0.4983 0.108 Uiso 1 1 calc R . .
C27 C 0.2181(11) 0.0965(3) 0.6654(5) 0.140(3) Uani 1 1 d . . .
H27A H 0.3283 0.0915 0.6517 0.209 Uiso 1 1 calc R . .
H27B H 0.1503 0.0701 0.6228 0.209 Uiso 1 1 calc R . .
H27C H 0.2059 0.0810 0.7270 0.209 Uiso 1 1 calc R . .
C28 C 0.2663(7) 0.2057(3) 0.7290(3) 0.089(2) Uani 1 1 d . . .
H28A H 0.2426 0.1893 0.7885 0.133 Uiso 1 1 calc R . .
H28B H 0.2391 0.2531 0.7238 0.133 Uiso 1 1 calc R . .
H28C H 0.3790 0.1999 0.7215 0.133 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
Co 0.0277(4) 0.0447(4) 0.0447(4) 0.0055(3) 0.0033(3) -0.0042(3)
Si1 0.0663(10) 0.0359(8) 0.0661(10) -0.0033(7) 0.0141(8) -0.0091(8)
Si2 0.0775(11) 0.0406(9) 0.0564(9) -0.0072(7) 0.0005(8) -0.0029(8)
C1 0.036(2) 0.042(3) 0.043(3) 0.002(2) 0.007(2) -0.006(2)
B2 0.040(3) 0.043(3) 0.044(3) 0.000(3) 0.002(3) -0.006(3)
C3 0.039(3) 0.039(3) 0.038(3) 0.002(2) 0.004(2) -0.004(2)
B4 0.037(3) 0.047(3) 0.045(4) 0.003(3) 0.007(3) 0.004(3)
B5 0.035(3) 0.054(4) 0.046(4) -0.002(3) 0.003(3) -0.008(3)
B6 0.038(3) 0.045(3) 0.048(3) 0.001(3) 0.012(3) -0.005(3)
C7 0.121(6) 0.051(4) 0.125(6) 0.032(4) -0.014(4) 0.005(4)
C8 0.102(5) 0.054(4) 0.090(4) -0.018(3) 0.045(4) -0.033(3)
C9 0.096(5) 0.061(4) 0.116(5) -0.028(4) 0.048(4) -0.017(3)
C10 0.300(12) 0.110(6) 0.107(6) -0.052(5) -0.116(7) 0.078(7)
C11 0.128(6) 0.120(6) 0.153(7) -0.076(5) 0.056(5) -0.012(5)
C12 0.156(7) 0.046(4) 0.142(6) -0.014(4) 0.034(5) -0.025(4)
N21 0.035(2) 0.067(3) 0.084(3) 0.028(3) 0.011(2) 0.001(2)
N22 0.047(3) 0.094(4) 0.047(3) 0.002(3) 0.010(2) -0.009(3)
C23 0.055(4) 0.177(8) 0.159(8) 0.097(7) 0.047(5) 0.024(5)
C24 0.044(4) 0.393(16) 0.058(4) 0.026(7) 0.017(4) -0.048(6)
C25 0.037(3) 0.083(5) 0.199(8) -0.026(5) -0.013(4) -0.012(3)
C26 0.037(3) 0.074(4) 0.105(5) 0.008(4) 0.003(3) 0.001(3)
C27 0.254(11) 0.085(6) 0.086(5) 0.044(4) 0.055(6) -0.006(6)
C28 0.079(4) 0.143(6) 0.045(3) 0.000(4) 0.004(3) -0.008(4)