#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/50/2005066.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_2005066
loop_
_publ_author_name
'Basu Baul, T. S.'
'Tiekink, E. R. T.'
_publ_section_title
;
 Polymeric [p-(2-Hydroxy-5-methylphenylazo)benzoato]trimethyltin
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1428
_journal_page_last               1430
_journal_paper_doi               10.1107/S0108270196001990
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Sn (C14 H11 N2 O3) (C1 H3)3]n'
_chemical_formula_moiety         'C17 H20 N2 O3 Sn'
_chemical_formula_sum            'C17 H20 N2 O3 Sn'
_chemical_formula_weight         419.05
_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'
_cell_angle_alpha                90.
_cell_angle_beta                 98.27(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   13.165(3)
_cell_length_b                   9.530(5)
_cell_length_c                   28.924(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      23.9
_cell_measurement_theta_min      21.6
_cell_volume                     3591(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1992)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'TEXSAN; all reflection data used'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Rigaku AFC6R'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_sigmaI/netI    13.9
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            4605
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        0.58
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.438
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_correction_T_min  0.627
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'Tompa analytical'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_description       block
_exptl_crystal_F_000             1680.00
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.95
_refine_diff_density_min         -0.64
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.572
_refine_ls_goodness_of_fit_obs   1.572
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         4160
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_obs          0.0639
_refine_ls_shift/esd_max         0.0007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0848
_refine_ls_wR_factor_obs         0.0848
_reflns_number_observed          4160
_reflns_number_total             4160
_cod_data_source_file            ta1087.cif
_cod_data_source_block           me3snd2
_cod_original_cell_volume        3591.0(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2005066
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
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
Sn 0.29093(2) 0.29113(3) 0.23552(1) 0.04819(8) Uij
O(1) 0.3224(2) 0.1550(3) 0.18053(9) 0.0563(9) Uij
O(2) 0.2442(2) -0.0300(3) 0.20570(9) 0.0581(9) Uij
O(3) 0.4773(3) -0.2629(4) -0.0576(1) 0.083(1) Uij
N(1) 0.3901(3) -0.2640(4) 0.0168(1) 0.053(1) Uij
N(2) 0.3595(3) -0.3885(4) 0.0111(1) 0.053(1) Uij
C(1) 0.2939(3) 0.0262(4) 0.1774(1) 0.046(1) Uij
C(2) 0.3226(3) -0.0526(4) 0.1364(1) 0.044(1) Uij
C(3) 0.2904(3) -0.1907(4) 0.1282(1) 0.054(1) Uij
C(4) 0.3123(4) -0.2635(5) 0.0898(1) 0.057(1) Uij
C(5) 0.3655(3) -0.1980(5) 0.0582(1) 0.049(1) Uij
C(6) 0.3989(3) -0.0614(5) 0.0661(1) 0.058(1) Uij
C(7) 0.3771(3) 0.0111(4) 0.1050(1) 0.054(1) Uij
C(8) 0.3854(3) -0.4552(5) -0.0289(1) 0.054(1) Uij
C(9) 0.3512(3) -0.5928(5) -0.0348(1) 0.063(1) Uij
C(10) 0.3707(4) -0.6756(6) -0.0720(2) 0.073(2) Uij
C(10') 0.3313(5) -0.8228(7) -0.0783(2) 0.100(2) Uij
C(11) 0.4277(4) -0.6137(7) -0.1033(2) 0.078(2) Uij
C(12) 0.4631(4) -0.4783(7) -0.0983(2) 0.078(2) Uij
C(13) 0.4427(4) -0.3952(6) -0.0612(1) 0.063(1) Uij
C(21) 0.3601(4) 0.4560(5) 0.2023(2) 0.065(1) Uij
C(31) 0.1277(3) 0.2779(5) 0.2245(2) 0.059(1) Uij
C(41) 0.3866(3) 0.1874(5) 0.2902(1) 0.063(1) Uij
H(1) 0.4478 -0.2280 -0.0265 0.0834 Uij
H(3) 0.2517 -0.2365 0.1501 0.0645 Uij
H(4) 0.2904 -0.3603 0.0849 0.0678 Uij
H(6) 0.4379 -0.0160 0.0443 0.0694 Uij
H(7) 0.4003 0.1072 0.1101 0.0645 Uij
H(9) 0.3121 -0.6326 -0.0120 0.0755 Uij
H(10a) 0.2570 -0.8221 -0.0818 0.1196 Uij
H(10b) 0.3533 -0.8632 -0.1061 0.1196 Uij
H(10c) 0.3583 -0.8784 -0.0512 0.1196 Uij
H(11) 0.4432 -0.6682 -0.1297 0.0932 Uij
H(12) 0.5030 -0.4400 -0.1210 0.0942 Uij
H(21a) 0.4309 0.4319 0.2002 0.0786 Uij
H(21b) 0.3232 0.4701 0.1711 0.0786 Uij
H(21c) 0.3581 0.5415 0.2203 0.0786 Uij
H(31a) 0.1000 0.3361 0.2472 0.0708 Uij
H(31b) 0.1017 0.3102 0.1932 0.0708 Uij
H(31c) 0.1070 0.1812 0.2280 0.0708 Uij
H(41a) 0.3638 0.0911 0.2923 0.0751 Uij
H(41b) 0.4569 0.1882 0.2837 0.0751 Uij
H(41c) 0.3829 0.2353 0.3195 0.0751 Uij
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.003 0.002 'International Tables'
H 0.000 0.000 'International Tables'
N 0.006 0.003 'International Tables'
O 0.011 0.006 'International Tables'
Sn -0.654 1.425 'International Tables'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
0 2 4
0 2 6
1 1 7
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(1) Sn O(2) 6_555 174.30(10) yes
O(1) Sn C(21) ? 88.30(10) yes
O(1) Sn C(31) ? 98.70(10) yes
O(1) Sn C(41) ? 96.50(10) yes
O(2) Sn C(21) ? 86.30(10) yes
O(2) Sn C(31) ? 82.00(10) yes
O(2) Sn C(41) ? 87.70(10) yes
C(21) Sn C(31) ? 117.9(2) yes
C(21) Sn C(41) ? 115.9(2) yes
C(31) Sn C(41) ? 124.2(2) yes
Sn O(1) C(1) ? 123.2(2) yes
Sn O(2) C(1) ? 155.6(3) yes
N(2) N(1) C(5) ? 114.8(3) yes
N(1) N(2) C(8) ? 115.1(4) yes
O(1) C(1) O(2) ? 122.8(4) yes
O(1) C(1) C(2) ? 115.6(3) yes
O(2) C(1) C(2) ? 121.6(4) yes
C(1) C(2) C(3) ? 120.2(4) no
C(1) C(2) C(7) ? 121.1(4) no
C(3) C(2) C(7) ? 118.6(4) no
C(2) C(3) C(4) ? 121.3(4) no
C(3) C(4) C(5) ? 119.5(4) no
N(1) C(5) C(4) ? 123.6(4) no
N(1) C(5) C(6) ? 116.6(4) no
C(4) C(5) C(6) ? 119.8(4) no
C(5) C(6) C(7) ? 120.4(4) no
C(2) C(7) C(6) ? 120.3(4) no
N(2) C(8) C(9) ? 114.5(4) no
N(2) C(8) C(13) ? 125.5(5) no
C(9) C(8) C(13) ? 119.9(4) no
C(8) C(9) C(10) ? 122.6(5) no
C(9) C(10) C(10') ? 121.8(5) no
C(9) C(10) C(11) ? 116.2(5) no
C(10') C(10) C(11) ? 121.9(5) no
C(10) C(11) C(12) ? 122.5(4) no
C(11) C(12) C(13) ? 121.2(5) no
O(3) C(13) C(8) ? 122.7(4) no
O(3) C(13) C(12) ? 119.7(5) no
C(8) C(13) C(12) ? 117.6(5) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sn O(1) ? 2.139(3) yes
Sn O(2) 6_555 2.497(3) yes
Sn C(21) ? 2.115(4) yes
Sn C(31) ? 2.131(4) yes
Sn C(41) ? 2.119(4) yes
O(1) C(1) ? 1.283(5) yes
O(2) C(1) ? 1.241(4) yes
O(3) C(13) ? 1.340(6) yes
N(1) N(2) ? 1.255(5) yes
N(1) C(5) ? 1.430(5) yes
N(2) C(8) ? 1.405(5) yes
C(1) C(2) ? 1.497(5) yes
C(2) C(3) ? 1.393(5) no
C(2) C(7) ? 1.378(5) no
C(3) C(4) ? 1.377(5) no
C(4) C(5) ? 1.378(5) no
C(5) C(6) ? 1.383(6) no
C(6) C(7) ? 1.384(5) no
C(8) C(9) ? 1.389(6) no
C(8) C(13) ? 1.404(6) no
C(9) C(10) ? 1.389(6) no
C(10) C(10') ? 1.498(8) no
C(10) C(11) ? 1.387(7) no
C(11) C(12) ? 1.372(8) no
C(12) C(13) ? 1.389(6) no
