#------------------------------------------------------------------------------
#$Date: 2017-07-05 21:05:25 +0300 (Wed, 05 Jul 2017) $
#$Revision: 198487 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/94/2009470.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2009470
loop_
_publ_author_name
'Alcock, N.W.'
'Roe, S.M.'
_publ_section_title
;
 Dimeric μ-hydroxy-diphenyl(trichloroacetato)tin
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              227
_journal_page_last               229
_journal_paper_doi               10.1107/S0108270193007760
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C28 H22 Cl6 O6 Sn2'
_chemical_formula_sum            'C28 H22 Cl6 O6 Sn2'
_chemical_formula_weight         904.6
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_type_scat_source           'SHELXTL-Plus (Sheldrick, 1986)'
_cell_angle_alpha                90.
_cell_angle_beta                 99.96(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   10.429(2)
_cell_length_b                   8.472(2)
_cell_length_c                   19.228(5)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     1673.3(7)
_diffrn_measurement_device       'Siemens R3m'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            3355
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        -2
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.01
_exptl_absorpt_correction_T_max  0.70
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.80
_exptl_crystal_description       blocks
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.9
_refine_diff_density_min         -0.8
_refine_ls_goodness_of_fit_obs   1.21
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2314
_refine_ls_R_factor_obs          0.046
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F) + gF²] where g = 0.0017'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.062
_reflns_number_observed          2314
_reflns_number_total             2959
_reflns_observed_criterion       I/\s(I)>=2.0
_cod_data_source_file            mu1059.cif
_cod_data_source_block           mu1059_structure_1_of_1
_cod_depositor_comments
;
 Changing the space group from '-P 1' to '-P 2ybc' after consulting the
 original publication. All related space group information was changed
 accordingly.

 Antanas Vaitkus,
 2017-07-05

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + gF^2^] where g =
0.0017' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w = 1/[\s^2^(F) +
gF^2^] where g = 0.0017'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2009470
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Sn(1) .43788(4) .12624(5) .05500(2) .0480(10)
Cl(1) -.0219(3) .1206(4) .0935(3) .186(2)
Cl(2) -.0125(3) -.1985(4) .1300(2) .1290(10)
Cl(3) .1337(3) .0151(6) .22210(10) .146(2)
O(11) .5943(4) .0815(5) -.0030(2) .053(2)
O(1) .2602(5) .0855(6) .0953(3) .063(2)
O(2) .2188(5) -.1679(6) .0714(3) .077(2)
C(1) .1966(6) -.0395(8) .0956(3) .050(2)
C(2) .0784(6) -.0251(8) .1347(4) .059(2)
C(11) .5515(6) .1057(7) .1564(3) .053(2)
C(12) .6656(7) .0209(8) .1675(4) .059(2)
C(13) .7380(8) .0099(10) .2350(4) .077(3)
C(14) .6962(9) .0842(11) .2899(4) .079(3)
C(15) .5842(10) .1699(11) .2791(4) .085(4)
C(16) .5107(8) .1798(9) .2126(4) .067(3)
C(17) .3561(6) .3190(7) -.0071(3) .049(2)
C(18) .4080(8) .3676(8) -.0646(4) .067(3)
C(19) .3531(9) .4893(10) -.1056(4) .080(3)
C(110) .2478(9) .5659(10) -.0903(5) .083(3)
C(111) .1950(8) .5235(9) -.0316(5) .081(3)
C(112) .2494(8) .3986(8) .0099(4) .066(3)
H11 .663(4) .134(7) -.004(4) ?
H12a .6953 -.0306 .1287 ?
H13a .8171 -.0503 .2432 ?
H14a .7470 .0773 .3364 ?
H15a .5561 .2223 .3181 ?
H16a .4313 .2395 .2051 ?
H18a .4840 .3161 -.0756 ?
H19a .3899 .5209 -.1458 ?
H110 .2091 .6495 -.1206 ?
H11A .1211 .5792 -.0202 ?
H11b .2144 .3685 .0510 ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O(11) Sn(1) O(1) . 158.3(2) yes
O(1) Sn(1) C(11) . 92.0(2) yes
O(1) Sn(1) C(17) . 92.2(2) yes
O(11) Sn(1) O(11) 2_555 70.6(2) yes
C(11) Sn(1) O(11) 2_555 113.8(2) yes
Sn(1) O(11) Sn(1) 2_555 109.4(2) yes
O(1) C(1) O(2) . 128.1(6) yes
O(2) C(1) C(2) . 118.2(6) yes
Cl(1) C(2) Cl(3) . 112.6(5) yes
Cl(1) C(2) C(1) . 107.6(5) yes
Cl(3) C(2) C(1) . 109.2(4) yes
O(11) Sn(1) C(11) . 96.2(2) yes
O(11) Sn(1) C(17) . 96.4(2) yes
C(11) Sn(1) C(17) . 133.9(2) yes
O(1) Sn(1) O(11) 2_555 87.7(2) yes
C(17) Sn(1) O(11) 2_555 112.1(2) yes
Sn(1) O(1) C(1) . 128.9(5) yes
O(1) C(1) C(2) . 113.7(6) yes
Cl(1) C(2) Cl(2) . 107.4(4) yes
Cl(2) C(2) Cl(3) . 107.8(4) yes
Cl(2) C(2) C(1) . 112.3(5) yes
Sn(1) C(11) C(16) . 119.2(5) no
C(11) C(12) C(13) . 119.8(7) no
C(13) C(14) C(15) . 120.6(7) no
C(11) C(16) C(15) . 120.2(8) no
Sn(1) C(17) C(112) . 120.3(5) no
C(17) C(18) C(19) . 120.5(8) no
C(19) C(110) C(111) . 120.3(8) no
C(17) C(112) C(111) . 120.1(8) no
Sn(1) C(11) C(12) . 121.3(5) no
C(12) C(11) C(16) . 119.5(6) no
C(12) C(13) C(14) . 119.9(7) no
C(14) C(15) C(16) . 120.0(8) no
Sn(1) C(17) C(18) . 120.6(5) no
C(18) C(17) C(112) . 119.1(6) no
C(18) C(19) C(110) . 121.0(9) no
C(110) C(111) C(112) . 119.0(8) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sn(1) O(11) . . 2.162(5) yes
Sn(1) C(11) . . 2.107(6) yes
Sn(1) O(11) . 2_555 2.024(4) yes
Cl(2) C(2) . . 1.742(8) yes
O(1) C(1) . . 1.250(8) yes
C(1) C(2) . . 1.556(10) yes
Sn(1) O(1) . . 2.156(5) yes
Sn(1) C(17) . . 2.113(6) yes
Cl(1) C(2) . . 1.720(8) yes
Cl(3) C(2) . . 1.714(7) yes
O(2) C(1) . . 1.222(9) yes
O(11) Sn(1) . . 2.024(4) no
C(11) C(12) . . 1.375(9) no
C(12) C(13) . . 1.386(10) no
C(14) C(15) . . 1.361(13) no
C(17) C(18) . . 1.376(11) no
C(18) C(19) . . 1.362(11) no
C(110) C(111) . . 1.387(14) no
Sn(1) O(1) . . 2.156(5) no
Sn(1) C(17) . . 2.113(6) no
Cl(1) C(2) . . 1.720(8) no
Cl(3) C(2) . . 1.714(7) no
O(1) C(1) . . 1.250(8) no
C(11) C(16) . . 1.379(10) no
C(13) C(14) . . 1.363(13) no
C(15) C(16) . . 1.375(11) no
C(17) C(112) . . 1.388(11) no
C(19) C(110) . . 1.351(14) no
C(111) C(112) . . 1.386(11) no
