#------------------------------------------------------------------------------
#$Date: 2025-08-21 01:01:10 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301838 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/41/4324169.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_4324169
loop_
_publ_author_name
'Rajendra S. Ghadwal'
'Kevin Pröpper'
'Birger Dittrich'
'Peter G. Jones'
'Herbert W. Roesky'
_publ_contact_author_address
;
Institut für Anorganische Chemie
Georg-August-Universität Göttingen 
Tammanstr. 4, 37077 Göttingen (Germany)
;
_publ_contact_author_email       hroesky@gwdg.de
_publ_contact_author_name        'Herbert W. Roesky'
_publ_section_title
;
 Neutral Pentacoordinate Silicon Fluorides Derived from Amidinate,
 Guanidinate, and Triazapentadienate Ligands and Base-Induced
 Disproportionation of Si2Cl6 to Stable Silylenes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              358
_journal_page_last               364
_journal_paper_doi               10.1021/ic1020548
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C7 H12 Cl3 N3 Si'
_chemical_formula_sum            'C7 H12 Cl3 N3 Si'
_chemical_formula_weight         272.64
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2010-09-29T17:49:16-00:00
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 101.155(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4.0
_cell_length_a                   10.6177(3)
_cell_length_b                   8.123(2)
_cell_length_c                   13.5089(4)
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.35
_cell_measurement_theta_min      3.335
_cell_volume                     1143.1(3)
_computing_cell_refinement       'SAINT (Bruker 2009)'
_computing_data_collection       'APEX2 (Bruker 2009)'
_computing_data_reduction        'SAINT (Bruker 2009)'
_computing_molecular_graphics    'Koritsanszky et al, (2003)'
_computing_publication_material  'Koritsanszky et al, (2003)'
_computing_structure_refinement  'Koritsanszky et al, (2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker SMART 6000'
_diffrn_measurement_method       'omega scans'
_diffrn_orient_matrix_UB_11      -0.003697
_diffrn_orient_matrix_UB_12      -0.077818
_diffrn_orient_matrix_UB_13      -0.057999
_diffrn_orient_matrix_UB_21      -0.006430
_diffrn_orient_matrix_UB_22      -0.095175
_diffrn_orient_matrix_UB_23      0.045712
_diffrn_orient_matrix_UB_31      -0.095709
_diffrn_orient_matrix_UB_32      0.009388
_diffrn_orient_matrix_UB_33      -0.015472
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24907
_diffrn_reflns_theta_full        72.30
_diffrn_reflns_theta_max         72.35
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    7.994
_exptl_absorpt_correction_T_max  0.4697
_exptl_absorpt_correction_T_min  0.1465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.1393
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2200
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
     calc w1 = 1/[s²(Fo)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0358
_reflns_number_gt                2200
_reflns_number_total             2214
_reflns_threshold_expression     F>3(σ)F
_cod_data_source_file            ic1020548_si_001.cif
_cod_data_source_block           1b
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4324169
loop_
_symmetry_equiv_pos_as_xyz
+X,+Y,+Z
1/2-X,1/2+Y,1/2-Z
-X,-Y,-Z
1/2+X,1/2-Y,1/2+Z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
CL(1) 0.13743(2) 0.14807(2) 0.74134(2) 0.014 1
CL(2) -0.12028(2) 0.27766(3) 0.79901(2) 0.016 1
CL(3) 0.02601(2) 0.46435(3) 0.62912(2) 0.016 1
SI(1) 0.05250(2) 0.37757(3) 0.77736(2) 0.008 1
N(1) 0.17541(8) 0.40611(9) 0.88630(7) 0.011 1
N(3) 0.20019(8) 0.67090(9) 0.96389(6) 0.01 1
N(2) 0.03292(8) 0.58651(9) 0.83021(7) 0.012 1
C(1) 0.13947(9) 0.56393(11) 0.89864(8) 0.01 1
C(4) 0.32440(10) 0.62320(10) 1.02510(10) 0.012 1
C(7) -0.02070(10) 0.74980(10) 0.81160(10) 0.014 1
C(3) 0.32550(10) 0.43770(10) 1.04380(10) 0.014 1
C(5) 0.15820(10) 0.84310(10) 0.95260(10) 0.013 1
C(2) 0.29380(10) 0.34020(10) 0.94520(10) 0.014 1
C(6) 0.01410(10) 0.85010(10) 0.90890(10) 0.015 1
H(1) 0.334(2) 0.692(2) 1.095(2) 0.028(4) 1
H(2) 0.397(2) 0.661(2) 0.9850(10) 0.018(3) 1
H(3) -0.121(2) 0.740(2) 0.7890(10) 0.027(4) 1
H(4) 0.016(2) 0.808(2) 0.7500(10) 0.028(4) 1
H(5) 0.249(2) 0.409(2) 1.0900(10) 0.021(3) 1
H(6) 0.418(2) 0.404(2) 1.086(2) 0.034(4) 1
H(7) 0.214(2) 0.901(2) 0.9020(10) 0.022(3) 1
H(8) 0.177(2) 0.897(2) 1.026(2) 0.027(4) 1
H(9) 0.371(2) 0.350(2) 0.9030(10) 0.030(4) 1
H(10) 0.280(2) 0.208(3) 0.958(2) 0.039(5) 1
H(11) -0.013(2) 0.976(3) 0.895(2) 0.039(5) 1
H(12) -0.040(2) 0.800(2) 0.9660(10) 0.020(3) 1
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
CL(2) SI(1) CL(3) 107.924(15) 1_555 1_555 1_555 yes
CL(2) SI(1) N(1) 117.37(3) 1_555 1_555 1_555 yes
CL(2) SI(1) N(2) 97.73(3) 1_555 1_555 1_555 yes
CL(3) SI(1) N(1) 133.49(3) 1_555 1_555 1_555 yes
CL(3) SI(1) N(2) 93.18(3) 1_555 1_555 1_555 yes
N(1) SI(1) N(2) 71.60(4) 1_555 1_555 1_555 yes
SI(1) N(1) C(1) 92.63(7) 1_555 1_555 1_555 yes
SI(1) N(1) C(2) 145.19(7) 1_555 1_555 1_555 yes
C(1) N(1) C(2) 120.99(9) 1_555 1_555 1_555 yes
C(1) N(3) C(4) 118.33(8) 1_555 1_555 1_555 yes
C(1) N(3) C(5) 117.44(9) 1_555 1_555 1_555 yes
C(4) N(3) C(5) 122.16(8) 1_555 1_555 1_555 yes
SI(1) N(2) C(1) 89.87(6) 1_555 1_555 1_555 yes
SI(1) N(2) C(7) 146.70(8) 1_555 1_555 1_555 yes
C(1) N(2) C(7) 120.11(9) 1_555 1_555 1_555 yes
N(1) C(1) N(3) 126.43(10) 1_555 1_555 1_555 yes
N(1) C(1) N(2) 105.48(9) 1_555 1_555 1_555 yes
N(3) C(1) N(2) 128.08(9) 1_555 1_555 1_555 yes
N(3) C(4) C(3) 109.33(8) 1_555 1_555 1_555 yes
N(3) C(4) H(1) 106.3(9) 1_555 1_555 1_555 yes
N(3) C(4) H(2) 107.2(9) 1_555 1_555 1_555 yes
C(3) C(4) H(1) 111.7(9) 1_555 1_555 1_555 yes
C(3) C(4) H(2) 112.6(7) 1_555 1_555 1_555 yes
H(1) C(4) H(2) 109.4(12) 1_555 1_555 1_555 yes
N(2) C(7) C(6) 108.47(9) 1_555 1_555 1_555 yes
N(2) C(7) H(3) 108.9(9) 1_555 1_555 1_555 yes
N(2) C(7) H(4) 109.9(8) 1_555 1_555 1_555 yes
C(6) C(7) H(3) 110.5(9) 1_555 1_555 1_555 yes
C(6) C(7) H(4) 111.5(9) 1_555 1_555 1_555 yes
H(3) C(7) H(4) 107.5(13) 1_555 1_555 1_555 yes
C(4) C(3) C(2) 111.95(9) 1_555 1_555 1_555 yes
C(4) C(3) H(5) 108.0(8) 1_555 1_555 1_555 yes
C(4) C(3) H(6) 108.5(10) 1_555 1_555 1_555 yes
C(2) C(3) H(5) 108.2(8) 1_555 1_555 1_555 yes
C(2) C(3) H(6) 111.0(10) 1_555 1_555 1_555 yes
H(5) C(3) H(6) 109.1(13) 1_555 1_555 1_555 yes
N(3) C(5) C(6) 109.65(8) 1_555 1_555 1_555 yes
N(3) C(5) H(7) 106.7(8) 1_555 1_555 1_555 yes
N(3) C(5) H(8) 107.3(9) 1_555 1_555 1_555 yes
C(6) C(5) H(7) 111.2(9) 1_555 1_555 1_555 yes
C(6) C(5) H(8) 109.5(9) 1_555 1_555 1_555 yes
H(7) C(5) H(8) 112.3(12) 1_555 1_555 1_555 yes
N(1) C(2) C(3) 107.85(8) 1_555 1_555 1_555 yes
N(1) C(2) H(9) 110.4(10) 1_555 1_555 1_555 yes
N(1) C(2) H(10) 108.5(11) 1_555 1_555 1_555 yes
C(3) C(2) H(9) 110.6(10) 1_555 1_555 1_555 yes
C(3) C(2) H(10) 112.2(11) 1_555 1_555 1_555 yes
H(9) C(2) H(10) 107.2(13) 1_555 1_555 1_555 yes
C(7) C(6) C(5) 111.61(8) 1_555 1_555 1_555 yes
C(7) C(6) H(11) 110.4(12) 1_555 1_555 1_555 yes
C(7) C(6) H(12) 109.0(8) 1_555 1_555 1_555 yes
C(5) C(6) H(11) 108.6(11) 1_555 1_555 1_555 yes
C(5) C(6) H(12) 109.2(9) 1_555 1_555 1_555 yes
H(11) C(6) H(12) 108.0(12) 1_555 1_555 1_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
CL(2) SI(1) 2.0778(3) 1_555 1_555 yes
CL(3) SI(1) 2.0900(3) 1_555 1_555 yes
SI(1) N(1) 1.7831(10) 1_555 1_555 yes
SI(1) N(2) 1.8684(8) 1_555 1_555 yes
N(1) C(1) 1.3570(12) 1_555 1_555 yes
N(1) C(2) 1.4538(14) 1_555 1_555 yes
N(3) C(1) 1.3144(13) 1_555 1_555 yes
N(3) C(4) 1.4666(14) 1_555 1_555 yes
N(3) C(5) 1.4670(12) 1_555 1_555 yes
N(2) C(1) 1.3280(14) 1_555 1_555 yes
N(2) C(7) 1.4467(12) 1_555 1_555 yes
C(4) C(3) 1.5276(13) 1_555 1_555 yes
C(4) H(1) 1.08(2) 1_555 1_555 yes
C(4) H(2) 1.067(16) 1_555 1_555 yes
C(7) C(6) 1.5303(15) 1_555 1_555 yes
C(7) H(3) 1.06(2) 1_555 1_555 yes
C(7) H(4) 1.093(18) 1_555 1_555 yes
C(3) C(2) 1.5303(15) 1_555 1_555 yes
C(3) H(5) 1.139(16) 1_555 1_555 yes
C(3) H(6) 1.07(2) 1_555 1_555 yes
C(5) C(6) 1.5313(16) 1_555 1_555 yes
C(5) H(7) 1.091(17) 1_555 1_555 yes
C(5) H(8) 1.06(2) 1_555 1_555 yes
C(2) H(9) 1.087(18) 1_555 1_555 yes
C(2) H(10) 1.10(2) 1_555 1_555 yes
C(6) H(11) 1.07(2) 1_555 1_555 yes
C(6) H(12) 1.122(16) 1_555 1_555 yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139135319
