#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/13/2101399.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_2101399
loop_
_publ_author_name
'Wharf, I.'
'Simard, M. G.'
_publ_section_title
;
 Studies in aryltin chemistry. IX. Structures of
 tetra(m-methoxyphenyl)tin(IV) and
 tetra(o-methoxyphenyl)tin(IV)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              973
_journal_page_last               980
_journal_paper_doi               10.1107/S0108768195003636
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C28 H28 O4 Sn1'
_chemical_formula_sum            'C28 H28 O4 Sn'
_chemical_formula_weight         547.22
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source
;Cromer & Mann (1968) for non-H atoms and Stewart, Davidson,
& Simpson (1965) for H atoms
;
_cell_angle_alpha                90.
_cell_angle_beta                 108.27(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   17.534(5)
_cell_length_b                   9.908(4)
_cell_length_c                   30.011(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    225
_cell_measurement_theta_max      35.0
_cell_measurement_theta_min      25.0
_cell_volume                     4951(3)
_diffrn_measurement_device       Enraf-Nonius
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8399
_diffrn_reflns_theta_max         50.0
_diffrn_standards_decay_%        +-0.8
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.06
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          '0.48 (001,00\=1)'
_exptl_crystal_size_mid          '0.46 (1\=1\=1,\=111)'
_exptl_crystal_size_min          '0.40 (100,\=100)'
_refine_diff_density_max         0.87
_refine_diff_density_min         -0.49
_refine_ls_extinction_coef       0.462(13)
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_obs   2.20
_refine_ls_number_parameters     420
_refine_ls_number_reflns         3989
_refine_ls_R_factor_obs          0.021
_refine_ls_shift/esd_max         0.15
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F) + 0.0001F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.029
_reflns_number_observed          3989
_reflns_number_total             4342
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            bk1035.cif
_cod_data_source_block           bk1035a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0001F^2^]'
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) +
0.0001F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C28 H28 O4 Sn1'
_cod_database_code               2101399
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2+z
-x,-y,-z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Sn .310720(8) .017905(14) .886303(5)
O(1) .11775(10) -.30013(17) .95837(6)
O(2) .23616(10) .55085(16) .85337(6)
O(3) .09361(11) -.24669(18) .74470(6)
O(4) .52231(16) -.2722(2) .82822(7)
C(11) .24584(13) -.0333(2) .93336(7)
C(12) .20410(13) -.1552(2) .92924(7)
C(13) .16081(12) -.1844(2) .95953(7)
C(14) .15917(14) -.0929(3) .99406(8)
C(15) .20051(16) .0269(2) .99865(9)
C(16) .24382(14) .0570(2) .96838(8)
C(17) .11392(15) -.3938(3) .92209(9)
C(21) .33944(13) .2280(2) .89467(7)
C(22) .27788(13) .3191(2) .87302(8)
C(23) .29292(14) .4559(2) .87462(8)
C(24) .36928(15) .5049(2) .89842(8)
C(25) .42971(14) .4152(3) .92024(8)
C(26) .41530(13) .2777(2) .91817(8)
C(27) .16299(18) .5003(3) .82202(11)
C(31) .23794(14) -.0064(2) .81444(8)
C(32) .18944(14) -.1181(2) .80030(7)
C(33) .13934(13) -.1322(2) .75415(8)
C(34) .13845(15) -.0338(3) .72156(8)
C(35) .18819(16) .0771(3) .73550(9)
C(36) .23723(15) .0915(2) .78105(8)
C(37) .04156(17) -.2679(3) .69818(9)
C(41) .41511(12) -.1057(2) .89830(7)
C(42) .43764(14) -.1476(2) .86024(7)
C(43) .50342(15) -.2327(2) .86669(9)
C(44) .54700(14) -.2755(2) .91120(9)
C(45) .52483(14) -.2335(3) .94894(8)
C(46) .45893(14) -.1494(2) .94269(8)
C(47) .5678(3) -.3839(4) .83061(17)
C(48) .5039(5) -.2247(10) .7853(3)
H(12) .2048(11) -.213(2) .9062(7)
H(14) .1256(18) -.118(3) 1.0131(10)
H(15) .2012(15) .089(3) 1.0241(9)
H(16) .2739(13) .144(2) .9733(8)
H(17A) .0898(14) -.353(2) .8917(8)
H(17B) .0794(18) -.472(3) .9260(10)
H(17C) .1669(14) -.430(3) .9224(8)
H(22) .2252(13) .290(2) .8564(8)
H(24) .3759(13) .601(2) .8988(8)
H(25) .4810(15) .446(3) .9364(9)
H(26) .4577(14) .220(2) .9295(8)
H(27A) .1327(16) .449(3) .8378(9)
H(27B) .1725(16) .437(3) .7991(9)
H(27C) .1339(16) .575(3) .8103(9)
H(32) .1907(13) -.187(2) .8194(8)
H(34) .1069(14) -.046(2) .6900(8)
H(35) .1854(15) .145(3) .7123(9)
H(36) .2702(14) .170(2) .7899(8)
H(37A) .0085(17) -.364(3) .6956(10)
H(37B) .0719(17) -.263(3) .6762(10)
H(37C) .0037(14) -.189(2) .6887(8)
H(42) .4106(12) -.122(2) .8313(7)
H(44) .5936(14) -.329(2) .9178(8)
H(45) .5557(15) -.262(3) .9809(9)
H(46) .4464(14) -.120(3) .9683(8)
H(47A) .561(3) -.398(5) .7979(15)
H(47B) .552(3) -.470(4) .8454(15)
H(47C) .625(3) -.345(4) .8534(14)
H(48A) .4576 -.2664 .7645
H(48B) .5459 -.2501 .7732
H(48C) .5018 -.1294 .7853
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
C(11) Sn C(21) 107.97(8) yes
C(11) Sn C(31) 111.46(9) yes
C(11) Sn C(41) 111.01(8) yes
C(13) O(1) C(17) 117.5(2) yes
O(1) C(13) C(12) 124.8(2) yes
O(1) C(13) C(14) 115.3(2) yes
C(33) O(3) C(37) 118.7(2) yes
O(3) C(33) C(32) 115.8(2) yes
O(3) C(33) C(34) 124.4(2) yes
C(21) Sn C(31) 105.73(8) yes
C(21) Sn C(41) 112.35(8) yes
C(31) Sn C(41) 108.23(8) yes
C(23) O(2) C(27) 116.0(2) yes
O(2) C(23) C(22) 123.7(2) yes
O(2) C(23) C(24) 116.1(2) yes
C(43) O(4) C(47) 119.3(3) yes
O(4) C(43) C(42) 118.0(2) yes
O(4) C(43) C(44) 121.8(2) yes
C(43) O(4) C(48) 133.0(5) yes
Sn C(11) C(12) 121.33(15) no
Sn C(11) C(16) 119.54(16) no
Sn C(21) C(22) 117.01(15) no
Sn C(21) C(26) 123.98(16) no
Sn C(31) C(32) 120.92(16) no
Sn C(31) C(36) 120.88(17) no
Sn C(41) C(42) 118.94(15) no
Sn C(41) C(46) 122.00(16) no
C(11) C(12) H(12) 119.2(12) no
C(13) C(12) H(12) 120.7(12) no
C(13) C(14) H(14) 115.8(17) no
C(15) C(14) H(14) 123.8(17) no
C(14) C(15) H(15) 120.0(15) no
C(16) C(15) H(15) 120.0(15) no
C(11) C(16) H(16) 122.0(13) no
C(15) C(16) H(16) 117.6(13) no
O(1) C(17) H(17A) 110.4(14) no
O(1) C(17) H(17B) 107.4(16) no
O(1) C(17) H(17C) 114.4(14) no
C(21) C(22) H(22) 121.9(15) no
C(23) C(22) H(22) 117.7(15) no
C(23) C(24) H(24) 116.5(13) no
C(25) C(24) H(24) 124.1(13) no
C(24) C(25) H(25) 120.6(16) no
C(26) C(25) H(25) 118.7(16) no
C(21) C(26) H(26) 120.2(15) no
C(25) C(26) H(26) 119.1(15) no
O(2) C(27) H(27A) 112.5(16) no
O(2) C(27) H(27B) 111.9(15) no
O(2) C(27) H(27C) 104.3(17) no
C(12) C(11) C(16) 119.1(2) no
C(11) C(12) C(13) 120.13(19) no
C(12) C(13) C(14) 119.9(2) no
C(13) C(14) C(15) 120.4(2) no
C(14) C(15) C(16) 120.0(2) no
C(11) C(16) C(15) 120.4(2) no
C(32) C(31) C(36) 118.2(2) no
C(31) C(32) C(33) 121.4(2) no
C(32) C(33) C(34) 119.8(2) no
C(33) C(34) C(35) 118.8(2) no
C(34) C(35) C(36) 121.4(2) no
C(31) C(36) C(35) 120.3(2) no
C(22) C(21) C(26) 118.94(19) no
C(21) C(22) C(23) 120.4(2) no
C(22) C(23) C(24) 120.2(2) no
C(23) C(24) C(25) 119.36(19) no
C(24) C(25) C(26) 120.7(2) no
C(21) C(26) C(25) 120.4(2) no
C(42) C(41) C(46) 119.0(2) no
C(41) C(42) C(43) 120.3(2) no
C(42) C(43) C(44) 120.2(2) no
C(43) C(44) C(45) 119.4(2) no
C(44) C(45) C(46) 120.6(2) no
C(41) C(46) C(45) 120.4(2) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Sn C(11) 2.134(2) yes
Sn C(21) 2.138(2) yes
O(1) C(13) 1.367(3) yes
O(1) C(17) 1.416(3) yes
O(2) C(23) 1.373(2) yes
O(2) C(27) 1.423(2) yes
Sn C(31) 2.148(2) yes
Sn C(41) 2.137(2) yes
O(3) C(33) 1.367(2) yes
O(3) C(37) 1.424(2) yes
O(4) C(43) 1.355(3) yes
O(4) C(47) 1.353(5) yes
O(4) C(48) 1.314(9) yes
C(11) C(12) 1.398(3) no
C(11) C(16) 1.389(3) no
C(12) C(13) 1.385(3) no
C(13) C(14) 1.384(3) no
C(14) C(15) 1.374(4) no
C(15) C(16) 1.387(3) no
C(21) C(22) 1.401(3) no
C(21) C(26) 1.386(3) no
C(22) C(23) 1.378(3) no
C(23) C(24) 1.393(3) no
C(24) C(25) 1.381(4) no
C(25) C(26) 1.384(3) no
C(31) C(32) 1.379(3) no
C(31) C(36) 1.392(3) no
C(32) C(33) 1.395(3) no
C(33) C(34) 1.378(3) no
C(34) C(35) 1.384(4) no
C(35) C(36) 1.375(4) no
C(41) C(42) 1.384(3) no
C(41) C(46) 1.383(3) no
C(42) C(43) 1.393(3) no
C(43) C(44) 1.381(4) no
C(44) C(45) 1.372(4) no
C(45) C(46) 1.389(3) no
C(12) H(12) 0.90(2) no
C(14) H(14) 0.97(3) no
C(15) H(15) 0.98(3) no
C(16) H(16) 1.00(2) no
C(17) H(17A) 0.97(2) no
C(17) H(17B) 1.01(3) no
C(17) H(17C) 0.99(2) no
C(22) H(22) 0.95(2) no
C(24) H(24) 0.95(2) no
C(25) H(25) 0.93(2) no
C(26) H(26) 0.92(2) no
C(27) H(27A) 0.96(3) no
C(27) H(27B) 0.98(3) no
C(27) H(27C) 0.91(3) no
C(32) H(32) 0.89(2) no
C(34) H(34) 0.94(2) no
C(35) H(35) 0.96(3) no
C(36) H(36) 0.96(2) no
C(37) H(37A) 1.10(3) no
C(37) H(37B) 0.97(3) no
C(37) H(37C) 1.01(2) no
C(42) H(42) 0.89(2) no
C(44) H(44) 0.94(2) no
C(45) H(45) 0.98(3) no
C(46) H(46) 0.91(2) no
C(47) H(47A) 0.96(4) no
C(47) H(47B) 1.04(4) no
C(47) H(47C) 1.09(4) no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
C(48) C(48) 2.08(2) 4_656 yes
C(48) H(48A) 1.87 4_656 yes
H(48A) H(48A) 1.94 4_656 yes
H(48A) H(48B) 1.12 4_656 yes
H(48A) H(48C) 2.29 4_656 yes
H(47A) H(48A) 2.22 4_656 yes
C(48) H(48B) 1.71 4_656 yes
C(48) H(48C) 2.29 4_656 yes
H(48B) H(48B) 1.76 4_656 yes
H(48B) H(48C) 2.07 4_656 yes
H(48C) H(48C) 2.10 4_656 yes
H(22) H(47C) 2.19(5) 5_455 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
C(17) O(1) C(13) C(12) -3.30(10) yes
C(27) O(2) C(23) C(22) -10.70(10) yes
C(37) O(3) C(33) C(32) -179.5(3) yes
C(47) O(4) C(43) C(42) -159.7(3) yes
C(48) O(4) C(43) C(42) 18.7(4) yes
C(17) O(1) C(13) C(14) 176.7(2) yes
C(27) O(2) C(23) C(24) 168.7(2) yes
C(37) O(3) C(33) C(34) 0.40(10) yes
C(47) O(4) C(43) C(44) 19.8(2) yes
C(48) O(4) C(43) C(44) -161.8(5) yes
