#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/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/[σ²(Fo²)+(0.0493P)²+0.0000P] where P=(Fo²+2Fc²)/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)
_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_original_sg_symbol_H-M      P-1
_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 . . .
