#------------------------------------------------------------------------------
#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/93/2009368.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_2009368
loop_
_publ_author_name
'Kresinski, R.A.'
'Staples, R.J.'
'Fackler, J.P.Jr'
_publ_section_title
;
 Structure of
 dichlorobis(μ-hydroxo)bis(μ₃-oxo)octaphenyltetratin(IV),
 [Sn₄Cl₂(O)₂(OH)₂(C₆H₅)₈]
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              40
_journal_page_last               41
_journal_paper_doi               10.1107/S0108270193006018
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C48 H42 Cl2 O4 Sn4'
_chemical_formula_weight         1228.52
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                77.74(3)
_cell_angle_beta                 66.49(2)
_cell_angle_gamma                75.63(2)
_cell_formula_units_Z            1
_cell_length_a                   10.295(3)
_cell_length_b                   10.791(3)
_cell_length_c                   11.827(4)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      30
_cell_measurement_theta_min      25
_cell_volume                     1157.6(6)
_diffrn_measurement_device       'Siemens R3m/E'
_diffrn_measurement_method       Wycoff
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3283
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.302
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless????
_exptl_crystal_density_diffrn    1.76
_exptl_crystal_description       prism???
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.90
_refine_ls_goodness_of_fit_obs   1.080
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     262
_refine_ls_number_reflns         2534
_refine_ls_R_factor_obs          0.0237
_refine_ls_shift/esd_max         0.006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [σ²(Fₒ) + 0.0005Fₒ²]⁻¹'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0312
_reflns_number_observed          2534
_reflns_number_total             3002
_reflns_observed_criterion       F~o~^2^>3\s(F~o~)^2^
_cod_data_source_file            cr1053.cif
_cod_data_source_block           cr1053_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '[\s^2^(F~o~) +
0.0005F~o~^2^]^-1^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = [\s^2^(F~o~) + 0.0005F~o~^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2009368
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Sn1 .88650(10) .44780(10) .96000(10) .0280(10)
Sn2 1.02620(10) .20500(10) 1.13630(10) .0310(10)
Cl 1.19800(10) .23720(10) 1.22180(10) .0480(10)
O1 .8802(3) .2467(3) 1.0353(3) .0360(10)
O2 1.0204(3) .3910(2) 1.0587(2) .0310(10)
C1 1.1809(4) .0726(4) 1.0156(4) .033(2)
C2 1.1868(5) .0810(4) .8948(4) .043(2)
C3 1.2972(5) .0083(5) .8092(4) .051(2)
C4 1.4008(5) -.0784(5) .8463(5) .054(2)
C5 1.3941(5) -.0913(5) .9661(5) .056(3)
C6 1.2854(5) -.0144(4) 1.0513(5) .049(2)
C7 .8599(5) .1678(4) 1.3110(4) .041(2)
C8 .7235(5) .2374(5) 1.3383(4) .055(2)
C9 .6145(6) .2059(6) 1.4483(5) .077(3)
C10 .6431(7) .1042(6) 1.5319(5) .082(3)
C11 .7772(7) .0368(7) 1.5079(5) .094(4)
C12 .8880(6) .0686(6) 1.3967(5) .070(3)
C13 .9858(4) .4068(4) .7741(4) .036(2)
C14 1.1020(6) .4645(5) .6915(4) .058(2)
C15 1.1735(7) .4326(7) .5728(5) .089(4)
C16 1.1282(8) .3473(7) .5336(6) .094(4)
C17 1.0152(8) .2893(6) .6122(6) .081(4)
C18 .9452(6) .3169(5) .7331(5) .055(2)
C19 .6742(4) .5171(4) 1.0797(4) .035(2)
C20 .6502(5) .6266(5) 1.1331(4) .054(2)
C21 .5169(7) .6652(6) 1.2225(5) .078(3)
C22 .4112(6) .5977(7) 1.2578(5) .077(3)
C23 .4314(5) .4910(7) 1.2045(5) .068(3)
C24 .5648(5) .4496(5) 1.1152(4) .048(2)
H1 .8268 .1904 1.0264 ?
H2 1.1124 .1387 .8703 ?
H3 1.3018 .0179 .7252 ?
H4 1.4778 -.1299 .7877 ?
H5 1.4649 -.1537 .9918 ?
H6 1.2831 -.0220 1.1344 ?
H8 .7032 .3092 1.2804 ?
H9 .5185 .2551 1.4663 ?
H10 .5667 .0814 1.6079 ?
H11 .7973 -.0336 1.5671 ?
H12 .9845 .0208 1.3803 ?
H14 1.1322 .5270 .7179 ?
H15 1.2554 .4706 .5175 ?
H16 1.1764 .3278 .4495 ?
H17 .9843 .2291 .5834 ?
H18 .8679 .2735 .7892 ?
H20 .7255 .6756 1.1084 ?
H21 .5001 .7414 1.2956 ?
H22 .3202 .6247 1.3215 ?
H23 .3540 .4446 1.2284 ?
H24 .5801 .3736 1.0783 ?
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
O1 Sn1 O2 72.30(10) yes
O2 Sn1 C13 113.90(10) yes
O2 Sn1 C19 109.7(2) yes
O1 Sn1 O2a 145.80(10) yes
C13 Sn1 O2a 99.00(10) yes
Cl Sn2 O1 160.00(10) yes
O1 Sn2 O2 72.60(10) yes
O1 Sn2 C1 93.6(2) yes
Cl Sn2 C7 96.1(2) yes
O2 Sn2 C7 116.40(10) yes
Sn1 O1 Sn2 102.30(10) yes
Sn1 O2 Sn1a 106.40(10) yes
O1 Sn1 C13 93.10(10) yes
O1 Sn1 C19 94.80(10) yes
C13 Sn1 C19 136.0(2) yes
O2 Sn1 O2a 73.60(10) yes
C19 Sn1 O2a 98.20(10) yes
Cl Sn2 O2 87.30(10) yes
Cl Sn2 C1 94.30(10) yes
O2 Sn2 C1 113.60(10) yes
O1 Sn2 C7 93.1(2) yes
C1 Sn2 C7 129.3(2) yes
Sn1 O2 Sn2 112.8(2) yes
Sn2 O2 Sn1a 140.8(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Sn1 O1 2.171(3) yes
Sn1 C13 2.113(4) yes
Sn1 O2a 2.117(3) yes
Sn2 O1 2.180(3) yes
Sn2 C1 2.129(4) yes
Sn1 O2 2.048(3) yes
Sn1 C19 2.120(3) yes
Sn2 Cl 2.480(2) yes
Sn2 O2 2.020(2) yes
Sn2 C7 2.125(4) yes
