#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:30:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179974 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/68/7026869.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_7026869
loop_
_publ_author_name
'Ellis, Bobby D.'
'Atkins, Tonya M.'
'Peng, Yang'
'Sutton, Andrew D.'
'Gordon, John C.'
'Power, Philip P.'
_publ_section_title
;
 Synthesis and thermolytic behavior of tin(IV) formates: in search of
 recyclable metal-hydride systems.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10659
_journal_page_last               10663
_journal_paper_doi               10.1039/c0dt00812e
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C22 H22 O2 Sn'
_chemical_formula_sum            'C22 H22 O2 Sn'
_chemical_formula_weight         437.09
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 103.4760(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5721(6)
_cell_length_b                   15.8683(9)
_cell_length_c                   10.6892(6)
_cell_measurement_reflns_used    6834
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.22
_cell_volume                     1908.81(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0171
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            20982
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.81
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.350
_exptl_absorpt_correction_T_max  0.8712
_exptl_absorpt_correction_T_min  0.6635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2007/2
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.331
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.105
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4375
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0168
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0170P)²+1.3409P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0402
_refine_ls_wR_factor_ref         0.0429
_reflns_number_gt                3908
_reflns_number_total             4375
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c0dt00812e.txt
_cod_data_source_block           Bn3SnOOCH
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7026869
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.022858(9) 0.203469(7) 0.197751(10) 0.01279(4) Uani 1 1 d .
O1 O 0.03329(10) 0.12841(7) 0.01993(11) 0.0194(2) Uani 1 1 d .
O2 O 0.02147(10) 0.25944(7) 0.39177(11) 0.0165(2) Uani 1 1 d .
C1 C 0.03032(14) 0.16277(11) -0.08658(16) 0.0179(3) Uani 1 1 d .
H1 H 0.0352 0.1270 -0.1565 0.021 Uiso 1 1 calc R
C2 C 0.02630(14) 0.08162(10) 0.28595(16) 0.0183(3) Uani 1 1 d .
H2A H 0.0724 0.0423 0.2445 0.022 Uiso 1 1 calc R
H2B H 0.0672 0.0861 0.3780 0.022 Uiso 1 1 calc R
C3 C -0.09637(14) 0.04630(10) 0.27495(16) 0.0174(3) Uani 1 1 d .
C4 C -0.16827(15) 0.02386(11) 0.15529(17) 0.0209(3) Uani 1 1 d .
H4 H -0.1389 0.0301 0.0799 0.025 Uiso 1 1 calc R
C5 C -0.28228(16) -0.00752(11) 0.14558(18) 0.0251(4) Uani 1 1 d .
H5 H -0.3302 -0.0223 0.0636 0.030 Uiso 1 1 calc R
C6 C -0.32650(16) -0.01744(12) 0.25444(19) 0.0277(4) Uani 1 1 d .
H6 H -0.4042 -0.0392 0.2474 0.033 Uiso 1 1 calc R
C7 C -0.25669(16) 0.00455(12) 0.37341(19) 0.0269(4) Uani 1 1 d .
H7 H -0.2866 -0.0021 0.4484 0.032 Uiso 1 1 calc R
C8 C -0.14290(15) 0.03633(11) 0.38356(17) 0.0211(3) Uani 1 1 d .
H8 H -0.0960 0.0515 0.4657 0.025 Uiso 1 1 calc R
C9 C 0.19075(14) 0.26360(11) 0.20184(16) 0.0170(3) Uani 1 1 d .
H9A H 0.2091 0.2593 0.1161 0.020 Uiso 1 1 calc R
H9B H 0.1861 0.3241 0.2229 0.020 Uiso 1 1 calc R
C10 C 0.28730(14) 0.22201(10) 0.30072(16) 0.0166(3) Uani 1 1 d .
C11 C 0.33325(15) 0.14369(11) 0.27675(17) 0.0214(3) Uani 1 1 d .
H11 H 0.3056 0.1177 0.1952 0.026 Uiso 1 1 calc R
C12 C 0.41869(15) 0.10329(12) 0.37042(19) 0.0265(4) Uani 1 1 d .
H12 H 0.4486 0.0500 0.3525 0.032 Uiso 1 1 calc R
C13 C 0.46052(15) 0.14029(13) 0.48988(18) 0.0270(4) Uani 1 1 d .
H13 H 0.5189 0.1126 0.5540 0.032 Uiso 1 1 calc R
C14 C 0.41642(15) 0.21788(13) 0.51480(17) 0.0255(4) Uani 1 1 d .
H14 H 0.4447 0.2437 0.5964 0.031 Uiso 1 1 calc R
C15 C 0.33092(14) 0.25822(12) 0.42107(16) 0.0204(3) Uani 1 1 d .
H15 H 0.3016 0.3116 0.4395 0.024 Uiso 1 1 calc R
C16 C -0.14528(14) 0.25662(11) 0.10030(16) 0.0182(3) Uani 1 1 d .
H16A H -0.1299 0.3027 0.0439 0.022 Uiso 1 1 calc R
H16B H -0.1912 0.2127 0.0442 0.022 Uiso 1 1 calc R
C17 C -0.22096(14) 0.29076(10) 0.18511(15) 0.0162(3) Uani 1 1 d .
C18 C -0.21857(15) 0.37623(11) 0.21649(16) 0.0208(3) Uani 1 1 d .
H18 H -0.1699 0.4136 0.1819 0.025 Uiso 1 1 calc R
C19 C -0.28637(16) 0.40751(12) 0.29763(17) 0.0256(4) Uani 1 1 d .
H19 H -0.2823 0.4656 0.3195 0.031 Uiso 1 1 calc R
C20 C -0.35977(16) 0.35440(13) 0.34665(17) 0.0268(4) Uani 1 1 d .
H20 H -0.4067 0.3759 0.4014 0.032 Uiso 1 1 calc R
C21 C -0.36414(15) 0.26946(13) 0.31503(17) 0.0239(4) Uani 1 1 d .
H21 H -0.4147 0.2327 0.3479 0.029 Uiso 1 1 calc R
C22 C -0.29519(14) 0.23812(11) 0.23587(16) 0.0189(3) Uani 1 1 d .
H22 H -0.2984 0.1797 0.2157 0.023 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'
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_site_symmetry_1
C2 Sn1 C16 119.16(6) .
C2 Sn1 C9 117.72(6) .
C16 Sn1 C9 123.01(6) .
C2 Sn1 O2 87.39(5) .
C16 Sn1 O2 95.23(5) .
C9 Sn1 O2 90.37(5) .
C2 Sn1 O1 84.03(5) .
C16 Sn1 O1 91.08(5) .
C9 Sn1 O1 91.47(5) .
O2 Sn1 O1 171.08(4) .
C1 O1 Sn1 122.40(11) .
C1 O2 Sn1 122.54(10) 4_566
O2 C1 O1 125.30(15) 4_565
C3 C2 Sn1 112.35(11) .
C8 C3 C4 117.92(15) .
C8 C3 C2 121.07(15) .
C4 C3 C2 121.00(15) .
C5 C4 C3 120.71(16) .
C6 C5 C4 120.51(17) .
C7 C6 C5 119.52(17) .
C6 C7 C8 120.19(17) .
C7 C8 C3 121.15(17) .
C10 C9 Sn1 109.84(10) .
C15 C10 C11 117.69(15) .
C15 C10 C9 121.31(15) .
C11 C10 C9 120.95(15) .
C12 C11 C10 121.01(17) .
C13 C12 C11 120.37(17) .
C14 C13 C12 119.30(16) .
C13 C14 C15 120.29(17) .
C14 C15 C10 121.34(17) .
C17 C16 Sn1 115.97(11) .
C22 C17 C18 117.89(15) .
C22 C17 C16 121.17(15) .
C18 C17 C16 120.94(15) .
C19 C18 C17 120.97(16) .
C20 C19 C18 120.30(17) .
C19 C20 C21 119.35(16) .
C22 C21 C20 120.30(17) .
C21 C22 C17 121.17(16) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 C2 2.1474(16) .
Sn1 C16 2.1535(16) .
Sn1 C9 2.1558(15) .
Sn1 O2 2.2596(11) .
Sn1 O1 2.2700(11) .
O1 C1 1.256(2) .
O2 C1 1.256(2) 4_566
C1 O2 1.256(2) 4_565
C2 C3 1.505(2) .
C3 C8 1.398(2) .
C3 C4 1.400(2) .
C4 C5 1.391(2) .
C5 C6 1.385(3) .
C6 C7 1.383(3) .
C7 C8 1.391(2) .
C9 C10 1.500(2) .
C10 C15 1.392(2) .
C10 C11 1.399(2) .
C11 C12 1.389(2) .
C12 C13 1.386(3) .
C13 C14 1.382(3) .
C14 C15 1.389(2) .
C16 C17 1.501(2) .
C17 C22 1.395(2) .
C17 C18 1.396(2) .
C18 C19 1.390(2) .
C19 C20 1.383(3) .
C20 C21 1.388(3) .
C21 C22 1.384(2) .
