#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:40:22 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180349 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/18/7201801.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_7201801
loop_
_publ_author_name
'Weinmann, Markus'
'Kroschel, Matthias'
'Jäschke, Thomas'
'Nuss, Jürgen'
'Jansen, Martin'
'Kolios, Grigorios'
'Morillo, Aristides'
'Tellaeche, Carlos'
'Nieken, Ulrich'
_publ_section_title
;
 Towards continuous processes for the synthesis of precursors of
 amorphous Si/B/N/C ceramics
;
_journal_issue                   15
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1810
_journal_paper_doi               10.1039/b716144a
_journal_volume                  18
_journal_year                    2008
_chemical_formula_moiety         'C H3 B Cl5 N Si'
_chemical_formula_sum            'C H3 B Cl5 N Si'
_chemical_formula_weight         245.19
_chemical_name_systematic
;
?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.854(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.0996(13)
_cell_length_b                   6.8561(12)
_cell_length_c                   8.9728(16)
_cell_measurement_reflns_used    4649
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.6
_cell_measurement_theta_min      2.3
_cell_volume                     435.19(13)
_computing_cell_refinement       'SAINT32 (Bruker AXS)'
_computing_data_collection       'SMART32 (Bruker AXS)'
_computing_data_reduction        'SAINT32 (Bruker AXS)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'SMART APEX, Bruker AXS'
_diffrn_measurement_method       \wscan
_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  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7668
_diffrn_reflns_theta_full        34.62
_diffrn_reflns_theta_max         34.62
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.719
_exptl_absorpt_correction_T_max  0.7826
_exptl_absorpt_correction_T_min  0.6266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
semi empirical absorption correction with SADABS,
G.M. Sheldrick, Bruker AXS, Inc. Madison, WI (2003).
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             240
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_reflns         1894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0327P)²+0.1936P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0697
_reflns_number_gt                1697
_reflns_number_total             1894
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b716144a.txt
_cod_data_source_block           wei10_m
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_database_code               7201801
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -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 0.40134(7) 0.2500 1.05566(4) 0.02864(10) Uani 1 2 d S . .
Cl2 Cl 0.11437(4) 0.00948(4) 0.82206(3) 0.02473(8) Uani 1 1 d . . .
Si Si 0.27900(6) 0.2500 0.84357(5) 0.01784(9) Uani 1 2 d S . .
Cl3 Cl 0.16381(6) 0.2500 0.48667(5) 0.02916(10) Uani 1 2 d S . .
Cl4 Cl 0.57489(7) 0.2500 0.43389(5) 0.02723(10) Uani 1 2 d S . .
N N 0.44899(18) 0.2500 0.71736(14) 0.0180(2) Uani 1 2 d S . .
B B 0.4007(3) 0.2500 0.56260(19) 0.0197(3) Uani 1 2 d S . .
C C 0.6542(2) 0.2500 0.7713(2) 0.0272(3) Uani 1 2 d S . .
H1 H 0.675(5) 0.2500 0.872(4) 0.069(11) Uiso 1 2 d S . .
H2 H 0.715(3) 0.141(3) 0.742(2) 0.058(7) Uiso 1 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
Cl1 0.0351(2) 0.0362(2) 0.01410(16) 0.000 -0.00101(14) 0.000
Cl2 0.02346(13) 0.02344(13) 0.02775(14) 0.00089(9) 0.00479(10) -0.00407(9)
Si 0.01841(18) 0.02061(19) 0.01456(18) 0.000 0.00176(13) 0.000
Cl3 0.02834(19) 0.0379(2) 0.01972(18) 0.000 -0.00685(14) 0.000
Cl4 0.0366(2) 0.02668(19) 0.01993(17) 0.000 0.01155(15) 0.000
N 0.0166(5) 0.0220(6) 0.0151(5) 0.000 0.0005(4) 0.000
B 0.0238(7) 0.0198(7) 0.0156(7) 0.000 0.0028(6) 0.000
C 0.0165(6) 0.0409(10) 0.0240(8) 0.000 0.0002(5) 0.000
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 Cl2 111.64(3) . . ?
N Si Cl2 111.64(3) . 4_565 ?
Cl2 Si Cl2 109.36(3) . 4_565 ?
N Si Cl1 110.44(5) . . ?
Cl2 Si Cl1 106.768(18) . . ?
Cl2 Si Cl1 106.768(18) 4_565 . ?
B N C 118.06(13) . . ?
B N Si 121.65(11) . . ?
C N Si 120.29(11) . . ?
N B Cl3 121.93(12) . . ?
N B Cl4 121.53(13) . . ?
Cl3 B Cl4 116.54(10) . . ?
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 Si 2.0240(7) . ?
Cl2 Si 2.0210(5) . ?
Si N 1.7234(14) . ?
Si Cl2 2.0210(4) 4_565 ?
Cl3 B 1.7604(19) . ?
Cl4 B 1.7620(18) . ?
N B 1.402(2) . ?
N C 1.496(2) . ?
