#------------------------------------------------------------------------------
#$Date: 2017-07-11 14:26:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198632 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/07/37/4073713.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_4073713
loop_
_publ_author_name
'Dostál, Libor'
'Jambor, Roman'
'R°užička, Aleš'
'Císařová, Ivana'
'Holeček, Jaroslav'
'Biesemans, Monique'
'Willem, Rudolph'
'De Proft, Frank'
'Geerlings, Paul'
_publ_section_title
;
 Organotin(IV) Derivatives of Some O,C,O-Chelating Ligands. Part 2⊥
;
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              6312
_journal_paper_doi               10.1021/om700576n
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C20 H26 Cl2 O2 Sn'
_chemical_formula_weight         488.00
_chemical_name_systematic
; 
 ? 
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.8520(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4890(3)
_cell_length_b                   8.6040(2)
_cell_length_c                   17.7460(3)
_cell_measurement_reflns_used    22827
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     2040.28(7)
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_collection
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32616
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         3.05
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.525
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         4684
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0293P)²+1.1498P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0590
_refine_ls_wR_factor_ref         0.0617
_reflns_number_gt                4115
_reflns_number_total             4684
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om700576n-file002.cif
_cod_data_source_block           snphclo-sort
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (15 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4073713
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Sn1 Sn 0.507426(11) 0.482347(16) 0.743527(8) 0.01866(6) Uani 1 1 d .
Cl1 Cl 0.57029(4) 0.71039(6) 0.81205(3) 0.02812(13) Uani 1 1 d .
Cl2 Cl 0.36539(4) 0.62778(6) 0.68941(3) 0.02840(13) Uani 1 1 d .
C11 C 0.58950(16) 0.4279(2) 0.65290(11) 0.0189(4) Uani 1 1 d .
C12 C 0.53733(16) 0.3542(2) 0.58904(11) 0.0196(4) Uani 1 1 d .
C13 C 0.58486(17) 0.3281(3) 0.52544(12) 0.0231(5) Uani 1 1 d .
H13 H 0.5502 0.2806 0.4827 0.028 Uiso 1 1 calc R
C14 C 0.68340(17) 0.3725(3) 0.52539(12) 0.0257(5) Uani 1 1 d .
H14 H 0.7140 0.3587 0.4820 0.031 Uiso 1 1 calc R
C15 C 0.73661(17) 0.4377(3) 0.59024(12) 0.0232(5) Uani 1 1 d .
H15 H 0.8036 0.4635 0.5906 0.028 Uiso 1 1 calc R
C16 C 0.69107(16) 0.4647(2) 0.65466(12) 0.0188(4) Uani 1 1 d .
C17 C 0.43127(17) 0.3002(3) 0.58814(11) 0.0237(5) Uani 1 1 d .
H17A H 0.3853 0.3767 0.5630 0.028 Uiso 1 1 calc R
H17B H 0.4210 0.2029 0.5605 0.028 Uiso 1 1 calc R
C18 C 0.31695(16) 0.2095(3) 0.67599(13) 0.0244(5) Uani 1 1 d .
H18 H 0.3077 0.2287 0.7290 0.029 Uiso 1 1 calc R
C19 C 0.75249(17) 0.5264(2) 0.72531(12) 0.0220(5) Uani 1 1 d .
H19A H 0.8232 0.5154 0.7216 0.026 Uiso 1 1 calc R
H19B H 0.7381 0.6356 0.7318 0.026 Uiso 1 1 calc R
C20 C 0.78301(18) 0.4876(2) 0.86051(13) 0.0246(5) Uani 1 1 d .
H20 H 0.7775 0.6006 0.8654 0.030 Uiso 1 1 calc R
C21 C 0.47629(14) 0.3391(2) 0.83619(10) 0.0151(4) Uani 1 1 d .
C22 C 0.44445(18) 0.4048(3) 0.89897(13) 0.0287(5) Uani 1 1 d .
H22 H 0.4380 0.5121 0.9023 0.034 Uiso 1 1 calc R
C23 C 0.42178(19) 0.3095(3) 0.95776(13) 0.0357(6) Uani 1 1 d .
H23 H 0.3999 0.3527 1.0006 0.043 Uiso 1 1 calc R
C24 C 0.43198(19) 0.1505(3) 0.95197(14) 0.0362(6) Uani 1 1 d .
H24 H 0.4163 0.0866 0.9909 0.043 Uiso 1 1 calc R
C25 C 0.46533(18) 0.0852(3) 0.88876(14) 0.0310(5) Uani 1 1 d .
H25 H 0.4728 -0.0219 0.8854 0.037 Uiso 1 1 calc R
C26 C 0.48750(17) 0.1807(3) 0.83064(12) 0.0251(5) Uani 1 1 d .
H26 H 0.5099 0.1380 0.7879 0.030 Uiso 1 1 calc R
O1 O 0.41330(11) 0.27938(16) 0.66484(8) 0.0203(3) Uani 1 1 d .
O2 O 0.72705(11) 0.43863(17) 0.78861(8) 0.0209(3) Uani 1 1 d .
C1 C 0.32215(19) 0.0352(3) 0.66619(15) 0.0316(6) Uani 1 1 d .
H1A H 0.3245 0.0111 0.6136 0.047 Uiso 1 1 calc R
H1B H 0.2640 -0.0121 0.6822 0.047 Uiso 1 1 calc R
H1C H 0.3812 -0.0042 0.6965 0.047 Uiso 1 1 calc R
C2 C 0.22848(17) 0.2830(3) 0.62661(14) 0.0309(5) Uani 1 1 d .
H2A H 0.2330 0.3941 0.6308 0.046 Uiso 1 1 calc R
H2B H 0.1674 0.2484 0.6433 0.046 Uiso 1 1 calc R
H2C H 0.2291 0.2530 0.5746 0.046 Uiso 1 1 calc R
C3 C 0.73406(19) 0.4101(3) 0.92188(13) 0.0336(6) Uani 1 1 d .
H3A H 0.6642 0.4363 0.9157 0.050 Uiso 1 1 calc R
H3B H 0.7653 0.4450 0.9708 0.050 Uiso 1 1 calc R
H3C H 0.7414 0.2994 0.9184 0.050 Uiso 1 1 calc R
C4 C 0.89274(18) 0.4430(3) 0.86625(14) 0.0358(6) Uani 1 1 d .
H4A H 0.8983 0.3329 0.8590 0.054 Uiso 1 1 calc R
H4B H 0.9264 0.4710 0.9156 0.054 Uiso 1 1 calc R
H4C H 0.9229 0.4969 0.8278 0.054 Uiso 1 1 calc R
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'
O O 0.0106 0.0060 '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'
Sn Sn -0.6537 1.4246 '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_publ_flag
C11 Sn1 C21 129.13(8) y
C11 Sn1 Cl2 106.53(6) y
C21 Sn1 Cl2 112.40(5) y
C11 Sn1 Cl1 112.26(6) y
C21 Sn1 Cl1 100.03(5) y
Cl2 Sn1 Cl1 89.074(19) y
C11 Sn1 O1 72.41(7) y
C21 Sn1 O1 83.56(6) y
Cl2 Sn1 O1 79.66(4) y
Cl1 Sn1 O1 168.69(4) y
C11 Sn1 O2 64.82(6) y
C21 Sn1 O2 90.76(6) y
Cl2 Sn1 O2 152.85(3) y
Cl1 Sn1 O2 72.44(3) y
O1 Sn1 O2 118.43(4) y
C12 C11 C16 120.08(19) ?
C12 C11 Sn1 117.11(15) ?
C16 C11 Sn1 122.81(15) ?
C13 C12 C11 119.6(2) ?
C13 C12 C17 119.05(19) ?
C11 C12 C17 121.39(18) ?
C14 C13 C12 120.4(2) ?
C14 C13 H13 119.8 ?
C12 C13 H13 119.8 ?
C13 C14 C15 119.9(2) ?
C13 C14 H14 120.0 ?
C15 C14 H14 120.0 ?
C14 C15 C16 120.9(2) ?
C14 C15 H15 119.6 ?
C16 C15 H15 119.6 ?
C15 C16 C11 119.0(2) ?
C15 C16 C19 119.4(2) ?
C11 C16 C19 121.60(19) ?
O1 C17 C12 108.33(16) ?
O1 C17 H17A 110.0 ?
C12 C17 H17A 110.0 ?
O1 C17 H17B 110.0 ?
C12 C17 H17B 110.0 ?
H17A C17 H17B 108.4 ?
O1 C18 C1 109.54(18) ?
O1 C18 C2 113.06(18) ?
C1 C18 C2 113.06(19) ?
O1 C18 H18 106.9 ?
C1 C18 H18 106.9 ?
C2 C18 H18 106.9 ?
O2 C19 C16 107.71(16) ?
O2 C19 H19A 110.2 ?
C16 C19 H19A 110.2 ?
O2 C19 H19B 110.2 ?
C16 C19 H19B 110.2 ?
H19A C19 H19B 108.5 ?
O2 C20 C3 106.28(18) ?
O2 C20 C4 111.73(19) ?
C3 C20 C4 111.1(2) ?
O2 C20 H20 109.2 ?
C3 C20 H20 109.2 ?
C4 C20 H20 109.2 ?
C22 C21 C26 121.1(2) ?
C22 C21 Sn1 120.20(16) ?
C26 C21 Sn1 118.68(15) ?
C21 C22 C23 119.4(2) ?
C21 C22 H22 120.3 ?
C23 C22 H22 120.3 ?
C24 C23 C22 119.6(2) ?
C24 C23 H23 120.2 ?
C22 C23 H23 120.2 ?
C23 C24 C25 120.6(2) ?
C23 C24 H24 119.7 ?
C25 C24 H24 119.7 ?
C26 C25 C24 119.4(2) ?
C26 C25 H25 120.3 ?
C24 C25 H25 120.3 ?
C21 C26 C25 119.9(2) ?
C21 C26 H26 120.1 ?
C25 C26 H26 120.1 ?
C17 O1 C18 116.65(15) ?
C17 O1 Sn1 108.00(11) ?
C18 O1 Sn1 127.41(12) ?
C19 O2 C20 112.58(16) ?
C19 O2 Sn1 93.37(11) ?
C20 O2 Sn1 125.18(12) ?
C18 C1 H1A 109.5 ?
C18 C1 H1B 109.5 ?
H1A C1 H1B 109.5 ?
C18 C1 H1C 109.5 ?
H1A C1 H1C 109.5 ?
H1B C1 H1C 109.5 ?
C18 C2 H2A 109.5 ?
C18 C2 H2B 109.5 ?
H2A C2 H2B 109.5 ?
C18 C2 H2C 109.5 ?
H2A C2 H2C 109.5 ?
H2B C2 H2C 109.5 ?
C20 C3 H3A 109.5 ?
C20 C3 H3B 109.5 ?
H3A C3 H3B 109.5 ?
C20 C3 H3C 109.5 ?
H3A C3 H3C 109.5 ?
H3B C3 H3C 109.5 ?
C20 C4 H4A 109.5 ?
C20 C4 H4B 109.5 ?
H4A C4 H4B 109.5 ?
C20 C4 H4C 109.5 ?
H4A C4 H4C 109.5 ?
H4B C4 H4C 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Sn1 C11 2.126(2) y
Sn1 C21 2.1420(19) y
Sn1 Cl2 2.3783(6) y
Sn1 Cl1 2.4012(5) y
Sn1 O1 2.4753(14) y
Sn1 O2 2.9850(15) y
C11 C12 1.401(3) ?
C11 C16 1.402(3) ?
C12 C13 1.390(3) ?
C12 C17 1.502(3) ?
C13 C14 1.383(3) ?
C13 H13 0.9300 ?
C14 C15 1.389(3) ?
C14 H14 0.9300 ?
C15 C16 1.389(3) ?
C15 H15 0.9300 ?
C16 C19 1.502(3) ?
C17 O1 1.426(2) ?
C17 H17A 0.9700 ?
C17 H17B 0.9700 ?
C18 O1 1.470(3) ?
C18 C1 1.513(3) ?
C18 C2 1.519(3) ?
C18 H18 0.9800 ?
C19 O2 1.433(2) ?
C19 H19A 0.9700 ?
C19 H19B 0.9700 ?
C20 O2 1.453(3) ?
C20 C3 1.505(3) ?
C20 C4 1.519(3) ?
C20 H20 0.9800 ?
C21 C22 1.370(3) ?
C21 C26 1.376(3) ?
C22 C23 1.394(3) ?
C22 H22 0.9300 ?
C23 C24 1.380(4) ?
C23 H23 0.9300 ?
C24 C25 1.384(4) ?
C24 H24 0.9300 ?
C25 C26 1.383(3) ?
C25 H25 0.9300 ?
C26 H26 0.9300 ?
C1 H1A 0.9600 ?
C1 H1B 0.9600 ?
C1 H1C 0.9600 ?
C2 H2A 0.9600 ?
C2 H2B 0.9600 ?
C2 H2C 0.9600 ?
C3 H3A 0.9600 ?
C3 H3B 0.9600 ?
C3 H3C 0.9600 ?
C4 H4A 0.9600 ?
C4 H4B 0.9600 ?
C4 H4C 0.9600 ?
