#------------------------------------------------------------------------------
#$Date: 2017-05-03 05:08:13 +0300 (Wed, 03 May 2017) $
#$Revision: 195902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/28/7042855.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_7042855
loop_
_publ_author_name
'Wagler, Jörg'
'Gericke, Robert'
_publ_section_title
;
 Molecular structures of various alkyldichlorosilanes in the solid state
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT00300E
_journal_year                    2017
_chemical_formula_moiety         'C4 H8 Cl2 Si'
_chemical_formula_sum            'C4 H8 Cl2 Si'
_chemical_formula_weight         155.09
_chemical_name_systematic        1,1-dichlorosilacyclopentane
_chemical_properties_physical    ', Moisture-sensitive'
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-01-23 deposited with the CCDC.
2017-05-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.558(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5190(5)
_cell_length_b                   7.2737(6)
_cell_length_c                   10.4185(5)
_cell_measurement_reflns_used    16811
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.80
_cell_volume                     719.14(8)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS-2T'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0952
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12814
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         2.800
_exptl_absorpt_coefficient_mu    0.955
_exptl_absorpt_correction_T_max  0.2984
_exptl_absorpt_correction_T_min  0.0314
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   XShape
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_description       column
_exptl_crystal_F_000             320
_exptl_crystal_recrystallization_method
'in situ (liquid in capillary) on difractometer'
_exptl_crystal_size_max          23.000
_exptl_crystal_size_mid          1.000
_exptl_crystal_size_min          1.000
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       0.030(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         1736
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0450P)²+0.2587P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.0973
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1682
_reflns_number_total             1736
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00300e2.cif
_cod_data_source_block           cl2sic4_01
_cod_database_code               7042855
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.017
_shelx_estimated_absorpt_t_max   0.448
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cl1 Cl 0.92917(5) 0.68093(7) 0.07542(5) 0.04118(17) Uani 1 1 d . . .
Si1 Si 1.0000 0.85076(8) 0.2500 0.02501(17) Uani 1 2 d S T P
C1 C 0.86436(17) 1.0176(3) 0.2453(2) 0.0353(4) Uani 1 1 d . . .
H1A H 0.7701 0.9860 0.1699 0.042 Uiso 1 1 calc R U .
H1B H 0.8596 1.0235 0.3380 0.042 Uiso 1 1 calc R U .
C2 C 0.91931(19) 1.2003(3) 0.2118(2) 0.0394(4) Uani 1 1 d . . .
H2A H 0.8878 1.2124 0.1079 0.047 Uiso 1 1 calc R U .
H2B H 0.8815 1.3056 0.2447 0.047 Uiso 1 1 calc R U .
Cl2 Cl 0.67254(5) 0.62973(7) 0.31545(5) 0.04333(17) Uani 1 1 d . . .
Si2 Si 0.5000 0.45935(9) 0.2500 0.02720(18) Uani 1 2 d S T P
C3 C 0.49317(19) 0.2931(2) 0.11192(19) 0.0339(4) Uani 1 1 d . . .
H3A H 0.4172 0.3246 0.0175 0.041 Uiso 1 1 calc R U .
H3B H 0.5842 0.2880 0.1052 0.041 Uiso 1 1 calc R U .
C4 C 0.46196(19) 0.1096(3) 0.16821(19) 0.0356(4) Uani 1 1 d . . .
H4A H 0.3592 0.0959 0.1366 0.043 Uiso 1 1 calc R U .
H4B H 0.4953 0.0050 0.1300 0.043 Uiso 1 1 calc R U .
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'
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
C1 Si1 C1 98.40(11) 2_755 .
C1 Si1 Cl1 113.42(6) . 2_755
C1 Si1 Cl1 113.42(6) 2_755 .
C1 Si1 Cl1 112.86(6) . .
Cl1 Si1 Cl1 106.07(4) 2_755 .
C2 C1 Si1 102.11(10) . .
C2 C1 H1A 111.3 . .
Si1 C1 H1A 111.3 . .
C2 C1 H1B 111.3 . .
Si1 C1 H1B 111.3 . .
H1A C1 H1B 109.2 . .
C2 C2 C1 108.71(12) 2_755 .
C2 C2 H2A 109.9 2_755 .
C1 C2 H2A 109.9 . .
C2 C2 H2B 109.9 2_755 .
C1 C2 H2B 109.9 . .
H2A C2 H2B 108.3 . .
C3 Si2 C3 98.72(11) . 2_655
C3 Si2 Cl2 112.53(5) . .
C3 Si2 Cl2 113.71(6) 2_655 .
C3 Si2 Cl2 113.71(6) . 2_655
Cl2 Si2 Cl2 105.86(4) . 2_655
C4 C3 Si2 102.22(11) . .
C4 C3 H3A 111.3 . .
Si2 C3 H3A 111.3 . .
C4 C3 H3B 111.3 . .
Si2 C3 H3B 111.3 . .
H3A C3 H3B 109.2 . .
C4 C4 C3 108.99(12) 2_655 .
C4 C4 H4A 109.9 2_655 .
C3 C4 H4A 109.9 . .
C4 C4 H4B 109.9 2_655 .
C3 C4 H4B 109.9 . .
H4A C4 H4B 108.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 Si1 2.0542(6) .
Si1 C1 1.8576(16) .
C1 C2 1.548(2) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C2 1.533(4) 2_755
C2 H2A 0.9900 .
C2 H2B 0.9900 .
Cl2 Si2 2.0560(6) .
Si2 C3 1.8570(17) .
C3 C4 1.549(2) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C4 1.539(4) 2_655
C4 H4A 0.9900 .
C4 H4B 0.9900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C1 Si1 C1 C2 12.88(9) 2_755 .
Cl1 Si1 C1 C2 132.34(11) 2_755 .
Cl1 Si1 C1 C2 -107.00(12) . .
Si1 C1 C2 C2 -36.2(2) . 2_755
C3 Si2 C3 C4 12.57(8) 2_655 .
Cl2 Si2 C3 C4 132.83(10) . .
Cl2 Si2 C3 C4 -106.82(11) 2_655 .
Si2 C3 C4 C4 -35.26(18) . 2_655
