#------------------------------------------------------------------------------
#$Date: 2017-05-03 04:08:13 +0200 (Wed 03 de May de 2017) $
#$Revision: 195902 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/28/7042857.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_7042857
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         'C2 H6 Cl2 Si'
_chemical_formula_sum            'C2 H6 Cl2 Si'
_chemical_formula_weight         129.06
_chemical_name_systematic        dimethyldichlorosilane
_chemical_properties_physical    ', Moisture-sensitive'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   difmap
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7688(12)
_cell_length_b                   9.1937(14)
_cell_length_c                   7.9480(9)
_cell_measurement_reflns_used    5022
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      3.21
_cell_volume                     640.75(15)
_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      170(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0614
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3441
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.997
_diffrn_reflns_theta_min         3.210
_exptl_absorpt_coefficient_mu    1.057
_exptl_absorpt_correction_T_max  0.1823
_exptl_absorpt_correction_T_min  0.0113
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   XShape
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_description       column
_exptl_crystal_F_000             264
_exptl_crystal_recrystallization_method
'in situ (liquid in capillary) on difractometer'
_exptl_crystal_size_max          30.000
_exptl_crystal_size_mid          1.000
_exptl_crystal_size_min          1.000
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.036(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   1.251
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_reflns         446
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.251
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0112P)²+0.5421P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0679
_reflns_Friedel_coverage         0.000
_reflns_number_gt                422
_reflns_number_total             446
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00300e2.cif
_cod_data_source_block           cl2sime2_02
_cod_database_code               7042857
_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   0.013
_shelx_estimated_absorpt_t_max   0.418
_shelx_res_file
;

    cl2sime2_02.res created by SHELXL-2014/7


TITL cl2sime2_02
CELL  0.71073    8.7688   9.1937   7.9480   90.000   90.000   90.000
ZERR     4.00    0.0012   0.0014   0.0009    0.000    0.000    0.000
LATT 7
SYMM -X, -Y, Z+ 0.50000
SYMM X, -Y, -Z
SYMM -X, Y, -Z+ 0.50000
SFAC C  H  Si Cl
UNIT 8  24  4  8
OMIT 0 56
L.S. 4
ACTA
BOND $H
FMAP 2
PLAN 20
CONF
SIZE 30 1 1
TEMP -103
WGHT    0.011200    0.542100
EXTI    0.036185
FVAR       0.95431
MOLE 1
CL1   4    0.186777    0.041091    0.250000    10.50000    0.05318    0.06858 =
         0.05384    0.00000    0.00000    0.02437
SI1   3    0.000000    0.176335    0.250000    10.25000    0.03552    0.03304 =
         0.03184    0.00000    0.00000    0.00000
C1    1    0.000000    0.281817    0.053785    10.50000    0.06151    0.04729 =
         0.04235    0.00888    0.00000    0.00000
H1A   2    0.082313    0.336280    0.051648    11.00000    0.09143
H1B   2    0.000000    0.223400   -0.033176    10.50000    0.09251

HKLF 4

REM  cl2sime2_02
REM R1 =  0.0281 for     422 Fo > 4sig(Fo)  and  0.0297 for all     446 data
REM     25 parameters refined using      0 restraints

END

WGHT      0.0113      0.5381

REM Highest difference peak  0.203,  deepest hole -0.205,  1-sigma level  0.045
Q1    1   0.0000  0.2187  0.1309  10.50000  0.05    0.20
Q2    1   0.0898  0.1033  0.1882  11.00000  0.05    0.17
Q3    1   0.2047  0.1271  0.2500  10.50000  0.05    0.15
Q4    1   0.1187  0.0101  0.1963  11.00000  0.05    0.13
Q5    1   0.0426  0.4135  0.1167  11.00000  0.05    0.11
Q6    1   0.2120  0.0786  0.1095  11.00000  0.05    0.10
Q7    1   0.2273  0.1156  0.1398  11.00000  0.05    0.09
Q8    1   0.1741  0.0000  0.0000  10.50000  0.05    0.09
Q9    1   0.1240  0.4573  0.0468  11.00000  0.05    0.09
Q10   1   0.1385  0.3297  0.0118  11.00000  0.05    0.08
Q11   1   0.0000  0.3186  0.1412  10.50000  0.05    0.08
Q12   1   0.1378  0.3844  0.1327  11.00000  0.05    0.08
Q13   1   0.0362  0.1298 -0.0514  11.00000  0.05    0.08
Q14   1   0.3014 -0.1221  0.2500  10.50000  0.05    0.07
Q15   1   0.0548  0.2798  0.0216  11.00000  0.05    0.06
Q16   1   0.2238  0.0200  0.2500  10.50000  0.05    0.06
Q17   1   0.0812  0.0281  0.0511  11.00000  0.05    0.06
Q18   1   0.1893  0.1016  0.0081  11.00000  0.05    0.06
Q19   1   0.1975  0.3772 -0.0452  11.00000  0.05    0.06
Q20   1   0.0000 -0.0188  0.1444  10.50000  0.05    0.05
;
_shelx_res_checksum              44439
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, -z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z-1/2'
'-x, y, z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, 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 0.18678(8) 0.04109(8) 0.2500 0.0585(3) Uani 1 2 d S T P
Si1 Si 0.0000 0.17634(9) 0.2500 0.0335(3) Uani 1 4 d S T P
C1 C 0.0000 0.2818(3) 0.0538(4) 0.0504(6) Uani 1 2 d S T P
H1A H 0.082(2) 0.336(3) 0.052(4) 0.091(8) Uiso 1 1 d . . .
H1B H 0.0000 0.223(4) -0.033(5) 0.093(13) Uiso 1 2 d S . P
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 0.0532(4) 0.0686(5) 0.0538(4) 0.000 0.000 0.0244(3)
Si1 0.0355(5) 0.0330(5) 0.0318(4) 0.000 0.000 0.000
C1 0.0615(17) 0.0473(14) 0.0424(12) 0.0089(12) 0.000 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'
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 116.2(2) 10_556 .
C1 Si1 Cl1 108.62(6) . 11
C1 Si1 Cl1 108.62(6) 10_556 .
C1 Si1 Cl1 108.62(6) . .
Cl1 Si1 Cl1 105.59(6) 11 .
Si1 C1 H1A 108.5(18) . .
Si1 C1 H1B 110(2) . .
H1A C1 H1B 110(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cl1 Si1 2.0563(8)
Si1 C1 1.836(3)
C1 H1A 0.88(2)
C1 H1B 0.88(4)
