#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:42:28 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180351 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/20/7202097.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_7202097
loop_
_publ_author_name
'Müller, Utz'
'Weinmann, Markus'
'Jansen, Martin'
_publ_section_title
;
 Cl2MeSi--NH--BCl2 and ClMe2Si--NH--BCl2: novel processable single
 source precursors of amorphous Si/C/B/N ceramics
;
_journal_issue                   31
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              3671
_journal_paper_doi               10.1039/b803899f
_journal_volume                  18
_journal_year                    2008
_chemical_formula_moiety         'C4 H14 B2 Cl6 N2 Si2'
_chemical_formula_sum            'C4 H14 B2 Cl6 N2 Si2'
_chemical_formula_weight         380.67
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7600(18)
_cell_length_b                   13.344(3)
_cell_length_c                   13.754(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      10.0
_cell_volume                     1607.8(6)
_computing_cell_refinement       'CAD4 Software'
_computing_data_collection       'CAD4 Software'
_computing_data_reduction        'Cadshel (J. Kopf, 1992)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       ω/\qscans
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1436
_diffrn_reflns_theta_full        25.16
_diffrn_reflns_theta_max         25.16
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    1.193
_exptl_absorpt_correction_T_max  0.7963
_exptl_absorpt_correction_T_min  0.7161
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'Cadshel (J. Kopf, 1992)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.132
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.276
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         1436
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.276
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0619P)²+0.2845P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1072
_reflns_number_gt                1379
_reflns_number_total             1436
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b803899f.txt
_cod_data_source_block           dadb_neu
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7202097
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'
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)
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'
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 . . ?
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 . ?
