 
data_compound_7
 
_audit_creation_method            'SHELXL-2018/3'
_shelx_SHELXL_version_number      '2018/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C10 H18 Cl2 Sn2' 
_chemical_formula_sum
 'C10 H18 Cl2 Sn2' 
_chemical_formula_weight          446.52

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0181   0.0091
 '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'
 'Cl'  'Cl'   0.3639   0.7018
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Sn'  'Sn'   0.0259   5.4591
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       orthorhombic
_space_group_IT_number            61
_space_group_name_H-M_alt         'P b c a'
_space_group_name_Hall            '-P 2ac 2ab'
 
_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.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 'x+1/2, -y+1/2, -z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, y, -z-1/2'
 '-x-1/2, y-1/2, z'
 'x, -y-1/2, z-1/2'
 
_cell_length_a                    6.6260(4)
_cell_length_b                    19.1358(10)
_cell_length_c                    24.4346(10)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      3098.2(3)
_cell_formula_units_Z             8
_cell_measurement_temperature     150(2)
_cell_measurement_reflns_used     2330
_cell_measurement_theta_min       3.6130
_cell_measurement_theta_max       75.3760
 
_exptl_crystal_description        block
_exptl_crystal_colour             colourless
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.915          
_exptl_crystal_F_000              1696
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.100
_exptl_crystal_size_mid           0.100
_exptl_crystal_size_min           0.080
_exptl_absorpt_coefficient_mu     28.557
_shelx_estimated_absorpt_T_min    0.162
_shelx_estimated_absorpt_T_max    0.208
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.56241
_exptl_absorpt_correction_T_max   1.00000
_exptl_absorpt_process_details    
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       150(2)
_diffrn_radiation_wavelength      1.54184
_diffrn_radiation_type            CuK\a
_diffrn_source                    'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type   'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method        'ω scans'
_diffrn_detector_area_resol_mean  10.5035
_diffrn_reflns_number             7920
_diffrn_reflns_av_unetI/netI      0.0755
_diffrn_reflns_av_R_equivalents   0.0644
_diffrn_reflns_limit_h_min        -8
_diffrn_reflns_limit_h_max        7
_diffrn_reflns_limit_k_min        -24
_diffrn_reflns_limit_k_max        17
_diffrn_reflns_limit_l_min        -30
_diffrn_reflns_limit_l_max        26
_diffrn_reflns_theta_min          3.618
_diffrn_reflns_theta_max          76.551
_diffrn_reflns_theta_full         67.684
_diffrn_measured_fraction_theta_max   0.986
_diffrn_measured_fraction_theta_full  0.998
_diffrn_reflns_Laue_measured_fraction_max    0.986
_diffrn_reflns_Laue_measured_fraction_full   0.998
_diffrn_reflns_point_group_measured_fraction_max   0.986
_diffrn_reflns_point_group_measured_fraction_full  0.998
_reflns_number_total              3219
_reflns_number_gt                 1990
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction         'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution     'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement   'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0845P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          3219
_refine_ls_number_parameters      131
_refine_ls_number_restraints      6
_refine_ls_R_factor_all           0.0933
_refine_ls_R_factor_gt            0.0504
_refine_ls_wR_factor_ref          0.1665
_refine_ls_wR_factor_gt           0.1187
_refine_ls_goodness_of_fit_ref    1.005
_refine_ls_restrained_S_all       1.005
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
 
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
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Sn1 Sn 0.24767(12) 0.75823(3) 0.34585(2) 0.0180(2) Uani 1 1 d . . . . .
Sn2 Sn 0.33302(11) 0.50162(3) 0.61812(2) 0.0186(2) Uani 1 1 d . . . . .
Cl1 Cl 0.5875(4) 0.72232(15) 0.32993(10) 0.0302(6) Uani 1 1 d . . . . .
Cl2 Cl 0.6876(4) 0.50340(14) 0.60001(12) 0.0309(6) Uani 1 1 d . . . . .
C4 C 0.2475(17) 0.7476(5) 0.4730(4) 0.021(2) Uani 1 1 d . . . . .
H4 H 0.234015 0.768768 0.507919 0.025 Uiso 1 1 calc R U . . .
C1 C 0.2141(19) 0.8459(5) 0.2936(4) 0.033(3) Uani 1 1 d . . . . .
H1A H 0.079189 0.865975 0.298450 0.049 Uiso 1 1 calc R U . . .
H1B H 0.231510 0.831270 0.255501 0.049 Uiso 1 1 calc R U . . .
H1C H 0.316184 0.881093 0.302828 0.049 Uiso 1 1 calc R U . . .
C8 C 0.2516(17) 0.6090(5) 0.6147(4) 0.0183(19) Uani 1 1 d . U . . .
H8 H 0.217438 0.629960 0.648673 0.022 Uiso 1 1 calc R U . . .
C5 C 0.2772(16) 0.6735(5) 0.4714(4) 0.022(2) Uani 1 1 d . . . . .
H5 H 0.298133 0.652878 0.436471 0.026 Uiso 1 1 calc R U . . .
C7 C 0.2419(16) 0.6517(5) 0.5704(4) 0.021(2) Uani 1 1 d . . . . .
H7 H 0.208414 0.699234 0.576755 0.025 Uiso 1 1 calc R U . . .
C6 C 0.2781(16) 0.6310(5) 0.5146(4) 0.022(2) Uani 1 1 d . . . . .
H6 H 0.304933 0.582967 0.507968 0.026 Uiso 1 1 calc R U . . .
C3 C 0.2372(16) 0.7894(5) 0.4290(3) 0.021(2) Uani 1 1 d . . . . .
H3 H 0.223895 0.838056 0.435805 0.025 Uiso 1 1 calc R U . . .
C2 C 0.0918(19) 0.6654(5) 0.3241(4) 0.032(3) Uani 1 1 d . . . . .
H2A H 0.184484 0.625544 0.326102 0.048 Uiso 1 1 calc R U . . .
H2B H 0.039692 0.669721 0.286721 0.048 Uiso 1 1 calc R U . . .
H2C H -0.020838 0.657956 0.349452 0.048 Uiso 1 1 calc R U . . .
C9 C 0.2231(18) 0.4321(5) 0.5581(4) 0.031(3) Uani 1 1 d . . . . .
H9A H 0.075413 0.430510 0.559885 0.046 Uiso 1 1 calc R U . . .
H9B H 0.277636 0.385225 0.564850 0.046 Uiso 1 1 calc R U . . .
H9C H 0.265216 0.448100 0.521797 0.046 Uiso 1 1 calc R U . . .
C10 C 0.316(2) 0.4691(6) 0.7012(5) 0.038(3) Uani 1 1 d . . . . .
H10A H 0.173862 0.464976 0.712044 0.057 Uiso 1 1 calc R U . . .
H10B H 0.382900 0.503717 0.724527 0.057 Uiso 1 1 calc R U . . .
H10C H 0.382549 0.423752 0.705349 0.057 Uiso 1 1 calc R U . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
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
Sn1 C3 2.118(8) . ?
Sn1 C1 2.120(9) . ?
Sn1 C2 2.123(11) . ?
Sn1 Cl1 2.386(3) . ?
Sn2 C9 2.110(10) . ?
Sn2 C10 2.126(11) . ?
Sn2 C8 2.127(9) . ?
Sn2 Cl2 2.391(3) . ?
C4 C3 1.343(13) . ?
C4 C5 1.431(13) . ?
C8 C7 1.356(12) . ?
C5 C6 1.333(13) . ?
C7 C6 1.440(11) . ?
 
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
C3 Sn1 C1 110.5(4) . . ?
C3 Sn1 C2 117.4(4) . . ?
C1 Sn1 C2 117.5(4) . . ?
C3 Sn1 Cl1 105.6(3) . . ?
C1 Sn1 Cl1 103.2(3) . . ?
C2 Sn1 Cl1 100.2(3) . . ?
C9 Sn2 C10 117.4(4) . . ?
C9 Sn2 C8 119.7(4) . . ?
C10 Sn2 C8 107.9(4) . . ?
C9 Sn2 Cl2 102.7(3) . . ?
C10 Sn2 Cl2 103.5(4) . . ?
C8 Sn2 Cl2 103.2(3) . . ?
C3 C4 C5 125.2(9) . . ?
C7 C8 Sn2 128.7(7) . . ?
C6 C5 C4 125.7(9) . . ?
C8 C7 C6 125.6(9) . . ?
C5 C6 C7 125.6(9) . . ?
C4 C3 Sn1 126.8(7) . . ?
 
_refine_diff_density_max    1.478
_refine_diff_density_min   -2.002
_refine_diff_density_rms    0.333



