#------------------------------------------------------------------------------
#$Date: 2015-04-02 14:22:18 +0300 (Thu, 02 Apr 2015) $
#$Revision: 134621 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/03/4000329.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_4000329
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm034337m
_journal_year                    2003
_chemical_formula_sum            'C14 H47 B3 N12 Si2'
_chemical_formula_weight         472.25
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                92.389(15)
_cell_angle_beta                 102.689(15)
_cell_angle_gamma                107.634(14)
_cell_formula_units_Z            2
_cell_length_a                   8.1333(16)
_cell_length_b                   12.887(2)
_cell_length_c                   14.435(3)
_cell_measurement_temperature    150(2)
_cell_volume                     1397.2(5)
_diffrn_ambient_temperature      293(2)
_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  0.1381
_diffrn_reflns_av_sigmaI/netI    0.1992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27067
_diffrn_reflns_theta_max         34.77
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.731
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         11752
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.731
_refine_ls_R_factor_all          0.1478
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0493P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1409
_reflns_number_gt                4608
_reflns_number_total             11752
_reflns_threshold_expression     >2sigma(I)
_[local]_cod_cif_authors_sg_H-M  P-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0493P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0493P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4000329
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Si1 Si 0.00776(7) 0.71327(4) 0.54403(4) 0.02125(11) Uani 1 d . . .
N11 N -0.1583(2) 0.67314(12) 0.43998(11) 0.0276(3) Uani 1 d . . .
Si2 Si -0.16581(7) 0.20358(4) 0.87974(4) 0.02406(12) Uani 1 d . . .
N10 N 0.2075(2) 0.77583(12) 0.51870(12) 0.0298(3) Uani 1 d . . .
N12 N -0.0372(2) 0.80123(11) 0.62053(11) 0.0271(3) Uani 1 d . . .
N1 N -0.0227(2) 0.45743(11) 0.71315(11) 0.0257(3) Uani 1 d . . .
H1 H 0.0584 0.4364 0.6964 0.031 Uiso 1 calc R . .
N3 N -0.2425(2) 0.43790(11) 0.80795(11) 0.0256(3) Uani 1 d . . .
H3 H -0.2975 0.4036 0.8477 0.031 Uiso 1 calc R . .
N2 N -0.1954(2) 0.58391(11) 0.70484(11) 0.0248(3) Uani 1 d . . .
H2 H -0.2192 0.6401 0.6828 0.030 Uiso 1 calc R . .
N7 N -0.2317(2) 0.26250(13) 0.96725(12) 0.0302(3) Uani 1 d . . .
N8 N -0.3439(2) 0.10619(12) 0.80468(13) 0.0321(4) Uani 1 d . . .
C2 C -0.5129(3) 0.51895(19) 0.87175(17) 0.0421(5) Uani 1 d . . .
H2A H -0.4865 0.4530 0.8869 0.063 Uiso 1 calc R . .
H2B H -0.6388 0.5020 0.8468 0.063 Uiso 1 calc R . .
H2C H -0.4746 0.5701 0.9285 0.063 Uiso 1 calc R . .
N5 N -0.0674(2) 0.30625(11) 0.81810(11) 0.0272(3) Uani 1 d . . .
H5 H 0.0293 0.3007 0.8068 0.033 Uiso 1 calc R . .
N9 N -0.0168(2) 0.13633(13) 0.92472(12) 0.0332(4) Uani 1 d . . .
C14 C 0.3144(3) 0.71722(17) 0.48628(17) 0.0385(5) Uani 1 d . . .
H14A H 0.3240 0.7331 0.4229 0.058 Uiso 1 calc R . .
H14B H 0.2593 0.6399 0.4857 0.058 Uiso 1 calc R . .
H14C H 0.4310 0.7398 0.5287 0.058 Uiso 1 calc R . .
C9 C -0.3319(3) 0.59537(18) 0.43788(16) 0.0395(5) Uani 1 d . . .
H9A H -0.4147 0.6344 0.4405 0.059 Uiso 1 calc R . .
H9B H -0.3223 0.5546 0.4918 0.059 Uiso 1 calc R . .
H9C H -0.3732 0.5459 0.3799 0.059 Uiso 1 calc R . .
N6 N 0.0202(2) 0.60036(12) 0.60085(11) 0.0257(3) Uani 1 d . . .
H6 H 0.0899 0.5690 0.5835 0.031 Uiso 1 calc R . .
C3 C -0.4780(3) 0.13843(16) 0.73958(15) 0.0360(5) Uani 1 d . . .
H3A H -0.5091 0.0963 0.6782 0.054 Uiso 1 calc R . .
H3B H -0.4319 0.2150 0.7330 0.054 Uiso 1 calc R . .
H3C H -0.5818 0.1254 0.7644 0.054 Uiso 1 calc R . .
C10 C -0.1664(3) 0.7420(2) 0.36311(15) 0.0417(5) Uani 1 d . . .
H10A H -0.2219 0.6967 0.3031 0.063 Uiso 1 calc R . .
H10B H -0.0481 0.7861 0.3624 0.063 Uiso 1 calc R . .
H10C H -0.2346 0.7888 0.3730 0.063 Uiso 1 calc R . .
C7 C 0.1045(4) 0.1738(2) 1.01791(18) 0.0554(7) Uani 1 d . . .
H7A H 0.1395 0.1140 1.0433 0.083 Uiso 1 calc R . .
H7B H 0.0467 0.2010 1.0600 0.083 Uiso 1 calc R . .
H7C H 0.2079 0.2314 1.0122 0.083 Uiso 1 calc R . .
C13 C 0.2804(4) 0.89349(17) 0.5181(2) 0.0518(7) Uani 1 d . . .
H13A H 0.4011 0.9191 0.5556 0.078 Uiso 1 calc R . .
H13B H 0.2109 0.9294 0.5448 0.078 Uiso 1 calc R . .
H13C H 0.2773 0.9097 0.4536 0.078 Uiso 1 calc R . .
C12 C 0.0818(3) 0.84209(17) 0.71466(15) 0.0421(5) Uani 1 d . . .
H12A H 0.1507 0.9173 0.7152 0.063 Uiso 1 calc R . .
H12B H 0.1602 0.7991 0.7293 0.063 Uiso 1 calc R . .
H12C H 0.0133 0.8368 0.7616 0.063 Uiso 1 calc R . .
C11 C -0.1515(3) 0.86694(17) 0.59098(17) 0.0406(5) Uani 1 d . . .
H11A H -0.2208 0.8681 0.6367 0.061 Uiso 1 calc R . .
H11B H -0.2296 0.8359 0.5294 0.061 Uiso 1 calc R . .
H11C H -0.0801 0.9404 0.5872 0.061 Uiso 1 calc R . .
C6 C -0.1178(3) 0.36064(17) 1.03142(15) 0.0405(5) Uani 1 d . . .
H6A H -0.1838 0.4103 1.0360 0.061 Uiso 1 calc R . .
H6B H -0.0169 0.3957 1.0068 0.061 Uiso 1 calc R . .
H6C H -0.0779 0.3405 1.0937 0.061 Uiso 1 calc R . .
C5 C -0.3775(4) 0.2014(2) 1.00576(19) 0.0558(7) Uani 1 d . . .
H5A H -0.3315 0.1868 1.0692 0.084 Uiso 1 calc R . .
H5B H -0.4416 0.1334 0.9658 0.084 Uiso 1 calc R . .
H5C H -0.4561 0.2435 1.0078 0.084 Uiso 1 calc R . .
C1 C -0.4724(3) 0.65955(17) 0.76617(16) 0.0373(5) Uani 1 d . . .
H1A H -0.4218 0.6821 0.7133 0.056 Uiso 1 calc R . .
H1B H -0.4297 0.7192 0.8166 0.056 Uiso 1 calc R . .
H1C H -0.5997 0.6385 0.7458 0.056 Uiso 1 calc R . .
N4 N -0.4209(2) 0.56681(13) 0.80093(11) 0.0287(3) Uani 1 d . . .
C4 C -0.4059(4) -0.00895(17) 0.8177(2) 0.0609(8) Uani 1 d . . .
H4A H -0.5060 -0.0229 0.8458 0.091 Uiso 1 calc R . .
H4B H -0.3119 -0.0276 0.8591 0.091 Uiso 1 calc R . .
H4C H -0.4407 -0.0526 0.7569 0.091 Uiso 1 calc R . .
C8 C 0.0606(4) 0.0896(2) 0.8598(2) 0.0571(7) Uani 1 d . . .
H8A H 0.1683 0.1431 0.8538 0.086 Uiso 1 calc R . .
H8B H -0.0219 0.0678 0.7982 0.086 Uiso 1 calc R . .
H8C H 0.0870 0.0267 0.8841 0.086 Uiso 1 calc R . .
B3 B -0.0644(3) 0.54886(15) 0.67207(14) 0.0243(4) Uani 1 d . . .
B2 B -0.1102(3) 0.39953(15) 0.78106(15) 0.0239(4) Uani 1 d . . .
B1 B -0.2891(3) 0.53061(15) 0.77231(14) 0.0237(4) Uani 1 d . . .
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
Si1 0.0220(3) 0.01851(19) 0.0246(2) 0.00524(17) 0.00920(19) 0.00574(18)
N11 0.0277(8) 0.0304(7) 0.0265(8) 0.0029(6) 0.0073(6) 0.0116(6)
Si2 0.0246(3) 0.0198(2) 0.0290(3) 0.00823(19) 0.0078(2) 0.00725(19)
N10 0.0267(8) 0.0230(7) 0.0418(9) 0.0084(6) 0.0171(7) 0.0044(6)
N12 0.0322(9) 0.0211(6) 0.0292(8) 0.0025(6) 0.0108(7) 0.0080(6)
N1 0.0272(8) 0.0242(6) 0.0324(8) 0.0093(6) 0.0145(7) 0.0117(6)
N3 0.0301(8) 0.0219(6) 0.0283(7) 0.0079(6) 0.0143(6) 0.0076(6)
N2 0.0303(8) 0.0212(6) 0.0278(7) 0.0080(6) 0.0114(6) 0.0116(6)
N7 0.0321(9) 0.0291(7) 0.0314(8) 0.0077(6) 0.0126(7) 0.0085(7)
N8 0.0305(9) 0.0210(6) 0.0422(9) 0.0068(6) 0.0051(7) 0.0066(6)
C2 0.0487(14) 0.0427(11) 0.0491(13) 0.0121(10) 0.0306(11) 0.0211(11)
N5 0.0283(9) 0.0250(7) 0.0343(8) 0.0114(6) 0.0145(7) 0.0112(6)
N9 0.0322(9) 0.0291(7) 0.0416(9) 0.0138(7) 0.0094(8) 0.0131(7)
C14 0.0334(11) 0.0365(10) 0.0470(12) 0.0023(9) 0.0200(10) 0.0064(9)
C9 0.0279(11) 0.0428(11) 0.0417(12) -0.0072(9) 0.0031(9) 0.0082(9)
N6 0.0281(8) 0.0244(6) 0.0308(8) 0.0084(6) 0.0143(6) 0.0115(6)
C3 0.0332(11) 0.0314(9) 0.0372(11) 0.0051(8) 0.0041(9) 0.0047(8)
C10 0.0506(14) 0.0537(12) 0.0305(10) 0.0095(9) 0.0077(10) 0.0318(11)
C7 0.0507(16) 0.0672(16) 0.0518(14) 0.0174(13) 0.0015(12) 0.0306(14)
C13 0.0496(15) 0.0283(10) 0.0844(19) 0.0157(11) 0.0399(14) 0.0045(10)
C12 0.0489(14) 0.0342(10) 0.0389(12) -0.0065(9) 0.0063(10) 0.0115(10)
C11 0.0439(13) 0.0348(10) 0.0496(13) 0.0013(9) 0.0148(10) 0.0200(10)
C6 0.0494(14) 0.0366(10) 0.0343(11) 0.0017(9) 0.0119(10) 0.0112(10)
C5 0.0475(16) 0.0642(16) 0.0531(15) 0.0057(13) 0.0295(13) 0.0019(13)
C1 0.0420(13) 0.0415(10) 0.0398(11) 0.0105(9) 0.0162(10) 0.0247(10)
N4 0.0346(9) 0.0315(7) 0.0292(8) 0.0094(6) 0.0162(7) 0.0170(7)
C4 0.0490(16) 0.0277(10) 0.086(2) 0.0164(12) -0.0110(14) 0.0024(10)
C8 0.0648(18) 0.0543(14) 0.0699(17) 0.0116(13) 0.0179(14) 0.0428(14)
B3 0.0260(10) 0.0219(8) 0.0255(9) 0.0040(7) 0.0080(8) 0.0069(8)
B2 0.0240(10) 0.0211(8) 0.0257(9) 0.0028(7) 0.0067(8) 0.0057(7)
B1 0.0248(10) 0.0235(8) 0.0222(9) 0.0019(7) 0.0061(8) 0.0065(8)