#Supplementary Material (ESI) for Journal of Materials Chemistry
#This journal is (c) The Royal Society of Chemistry 2008

data_global

_journal_coden_Cambridge         1145

loop_
_publ_author_name
'M Jansen'
'Utz Muller'
'Markus Weinmann'

_publ_contact_author_name        'Martin Jansen'
_publ_contact_author_address     
;
Max-Planck-Institut fur Festkorperforschung
Heisenbergstrasse 1
Stuttgart
BW
D-70569
GERMANY
;

_publ_contact_author_email       M.JANSEN@FKF.MPG.DE

_publ_requested_journal          'Journal of Materials Chemistry'

_publ_section_title              
;
Cl2MeSi-NH-BCl2 and ClMe2Si-NH-BCl2: Novel
processable single Source Precursors of amorphous Si/C/B/N Ceramics
;

data_dadb_neu
_database_code_depnum_ccdc_archive 'CCDC 681303'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H14 B2 Cl6 N2 Si2'
_chemical_formula_sum            'C4 H14 B2 Cl6 N2 Si2'
_chemical_formula_weight         380.67

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbca

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'
'-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                   8.7600(18)
_cell_length_b                   13.344(3)
_cell_length_c                   13.754(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1607.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      10.0
_cell_measurement_theta_max      25.0

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             768
_exptl_absorpt_coefficient_mu    1.193
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.7161
_exptl_absorpt_correction_T_max  0.7963
_exptl_absorpt_process_details   'Cadshel (J. Kopf, 1992)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      193(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  'Enraf Nonius CAD4'
_diffrn_measurement_method       \w/\qscans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            1436
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         25.16
_reflns_number_total             1436
_reflns_number_gt                1379
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CAD4 Software'
_computing_cell_refinement       'CAD4 Software'
_computing_data_reduction        'Cadshel (J. Kopf, 1992)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_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^)+(0.0619P)^2^+0.2845P] 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       ?
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         1436
_refine_ls_number_parameters     80
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.1072
_refine_ls_wR_factor_gt          0.1037
_refine_ls_goodness_of_fit_ref   1.276
_refine_ls_restrained_S_all      1.276
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.001

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
Cl1 Cl 0.08364(13) 0.42309(7) 0.16434(7) 0.0514(5) Uani 1 1 d . . .
Cl2 Cl 0.21682(13) 0.75622(8) -0.02721(8) 0.0567(5) Uani 1 1 d . . .
Cl3 Cl -0.22711(12) 0.50269(7) 0.12118(7) 0.0494(5) Uani 1 1 d . . .
Si Si 0.18450(13) 0.64945(8) 0.07846(7) 0.0426(4) Uani 1 1 d . . .
N N 0.0325(4) 0.5783(3) 0.0262(2) 0.0362(7) Uani 1 1 d . . .
H H -0.023(5) 0.608(3) 0.023(3) 0.023(12) Uiso 1 1 d . . .
B B -0.0386(5) 0.4805(3) 0.0734(3) 0.0362(9) Uani 1 1 d . . .
C1 C 0.1071(7) 0.7084(4) 0.1871(3) 0.0630(12) Uani 1 1 d . . .
H1A H 0.0119 0.7431 0.1708 0.095 Uiso 1 1 calc R . .
H1B H 0.1810 0.7568 0.2127 0.095 Uiso 1 1 calc R . .
H1C H 0.0867 0.6571 0.2364 0.095 Uiso 1 1 calc R . .
C2 C 0.3628(6) 0.5831(4) 0.0985(4) 0.0635(13) Uani 1 1 d . . .
H2A H 0.3590 0.5488 0.1615 0.095 Uiso 1 1 calc R . .
H2B H 0.4476 0.6310 0.0983 0.095 Uiso 1 1 calc R . .
H2C H 0.3779 0.5337 0.0467 0.095 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
Cl1 0.0660(8) 0.0495(7) 0.0387(6) 0.0089(4) -0.0119(4) -0.0020(4)
Cl2 0.0636(8) 0.0513(7) 0.0551(7) 0.0115(4) -0.0050(5) -0.0184(5)
Cl3 0.0512(7) 0.0499(8) 0.0472(7) -0.0019(4) 0.0164(4) -0.0028(4)
Si 0.0470(7) 0.0451(7) 0.0359(7) 0.0001(4) -0.0019(4) -0.0091(4)
N 0.0402(17) 0.0342(17) 0.0344(16) 0.0002(11) -0.0004(13) 0.0034(15)
B 0.045(2) 0.0353(18) 0.0288(16) 0.0026(14) 0.0038(15) -0.0045(17)
C1 0.079(3) 0.061(3) 0.049(2) -0.0157(19) 0.004(2) -0.014(2)
C2 0.050(2) 0.083(3) 0.057(2) 0.011(2) -0.009(2) -0.002(2)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 B 1.816(4) . ?
Cl2 Si 2.0548(15) . ?
Cl3 B 1.802(5) . ?
Si N 1.787(3) . ?
Si C2 1.816(5) . ?
Si C1 1.820(5) . ?
N B 1.579(5) 5_565 ?
N B 1.584(5) . ?
N H 0.63(4) . ?
B N 1.579(5) 5_565 ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N Si C2 116.3(2) . . ?
N Si C1 106.4(2) . . ?
C2 Si C1 114.0(3) . . ?
N Si Cl2 100.75(12) . . ?
C2 Si Cl2 109.09(18) . . ?
C1 Si Cl2 109.42(19) . . ?
B N B 87.7(3) 5_565 . ?
B N Si 126.0(3) 5_565 . ?
B N Si 124.4(3) . . ?
B N H 106(4) 5_565 . ?
B N H 104(4) . . ?
Si N H 106(4) . . ?
N B N 92.3(3) 5_565 . ?
N B Cl3 115.4(3) 5_565 . ?
N B Cl3 112.0(3) . . ?
N B Cl1 111.6(3) 5_565 . ?
N B Cl1 113.5(3) . . ?
Cl3 B Cl1 110.98(19) . . ?
Si C1 H1A 109.5 . . ?
Si C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si C2 H2A 109.5 . . ?
Si C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.16
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.132