#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/23/2202377.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_2202377
loop_
_publ_author_name
'Zhang, Yiqun'
'Khoo, Lian Ee'
'Tou, Teck Yong'
'Ng, Seik Weng'
_publ_section_title
;
 Bis[3-(4-methylcoumarinyl-7-oxy)-μ-methoxy-1,1,3,3-tetramethyldistannoxane]
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m894
_journal_page_last               m896
_journal_paper_doi               10.1107/S1600536803019858
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Sn4 (C10 H7 O3 )2 (C H3 O )2 (C H3 )8 O2 ]'
_chemical_formula_moiety         '8(C H3), 2(C H3 O), 2(C10 H7 O3), (O2 Sn4)'
_chemical_formula_sum            'C30 H44 O10 Sn4'
_chemical_formula_weight         1039.41
_chemical_name_systematic
;
 Bis[3-(4-methylcoumarinyl-7-oxy)-μ-methoxy-1,1,3,3-tetramethyldistannoxane]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.87(4)
_cell_angle_beta                 93.42(4)
_cell_angle_gamma                115.266(7)
_cell_formula_units_Z            1
_cell_length_a                   8.811(3)
_cell_length_b                   9.717(3)
_cell_length_c                   12.724(4)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      9.9
_cell_measurement_theta_min      3.0
_cell_volume                     934.2(6)
_computing_cell_refinement       'LEAST SQUARES in XSCANS'
_computing_data_collection       'XSCANS (Bruker, 1997)'
_computing_data_reduction        'REDUCE in XSCANS'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Siemens P4 four-circle diffractometer'
_diffrn_measurement_method       'ω-2θ scan'
_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  0.032
_diffrn_reflns_av_sigmaI/netI    0.063
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3983
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.4
_diffrn_standards_decay_%        8.65
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.69
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.642
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.54
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.99
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3287
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.99
_refine_ls_R_factor_all          0.071
_refine_ls_R_factor_gt           0.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0271P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.067
_refine_ls_wR_factor_ref         0.078
_reflns_number_gt                2285
_reflns_number_total             3287
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt6347.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'psi scan'
changed to 'psi-scan' 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 
;
_cod_original_cell_volume        934.2(5)
_cod_database_code               2202377
_cod_database_fobs_code          2202377
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Sn1 0.49536(6) 0.79255(5) 0.68476(4) 0.0367(2) Uani d . 1 . . Sn
Sn2 0.67599(6) 0.64635(5) 0.48645(4) 0.0346(2) Uani d . 1 . . Sn
O1 0.2679(7) 0.6137(6) 0.7046(5) 0.055(2) Uani d . 1 . . O
O2 -0.2214(7) 0.3198(6) 0.8257(5) 0.0520(10) Uani d . 1 . . O
O3 -0.4477(9) 0.1653(8) 0.8785(7) 0.080(2) Uani d . 1 . . O
O4 0.4807(6) 0.6010(5) 0.5700(4) 0.0400(10) Uani d . 1 . . O
O5 0.7162(7) 0.8715(6) 0.5999(5) 0.052(2) Uani d . 1 . . O
C1 0.3870(10) 0.9150(10) 0.6212(8) 0.061(2) Uani d . 1 . . C
C2 0.6510(10) 0.8480(10) 0.8371(9) 0.077(3) Uani d . 1 . . C
C3 0.626(2) 0.6930(10) 0.3388(7) 0.069(3) Uani d . 1 . . C
C4 0.8930(10) 0.6480(10) 0.5605(9) 0.071(3) Uani d . 1 . . C
C5 0.1626(9) 0.6148(9) 0.7711(6) 0.040(2) Uani d . 1 . . C
C6 0.1770(10) 0.7557(9) 0.8502(6) 0.046(2) Uani d . 1 . . C
C7 0.0650(10) 0.7488(9) 0.9180(7) 0.046(2) Uani d . 1 . . C
C8 -0.0735(9) 0.6060(9) 0.9139(6) 0.041(2) Uani d . 1 . . C
C9 -0.1950(10) 0.5900(10) 0.9858(7) 0.049(2) Uani d . 1 . . C
C10 -0.3190(10) 0.4420(10) 0.9748(7) 0.056(2) Uani d . 1 . . C
C11 -0.3380(10) 0.3010(10) 0.8956(9) 0.060(2) Uani d . 1 . . C
C12 -0.0895(9) 0.4674(9) 0.8355(6) 0.043(2) Uani d . 1 . . C
C13 0.0230(10) 0.4724(9) 0.7658(7) 0.042(2) Uani d . 1 . . C
C14 -0.1820(10) 0.7320(10) 1.0713(8) 0.070(3) Uani d . 1 . . C
C15 0.8550(10) 1.0200(10) 0.6250(10) 0.090(4) Uani d . 1 . . C
H1a 0.4754 1.0043 0.6061 0.091 Uiso calc R 1 . . H
H1b 0.3299 0.9534 0.6744 0.091 Uiso calc R 1 . . H
H1c 0.3061 0.8442 0.5539 0.091 Uiso calc R 1 . . H
H2a 0.7055 0.7797 0.8290 0.115 Uiso calc R 1 . . H
H2b 0.5820 0.8314 0.8926 0.115 Uiso calc R 1 . . H
H2c 0.7368 0.9578 0.8592 0.115 Uiso calc R 1 . . H
H3a 0.5064 0.6645 0.3214 0.104 Uiso calc R 1 . . H
H3b 0.6550 0.6313 0.2795 0.104 Uiso calc R 1 . . H
H3c 0.6927 0.8051 0.3484 0.104 Uiso calc R 1 . . H
H4a 0.8852 0.6461 0.6351 0.106 Uiso calc R 1 . . H
H4b 0.9927 0.7427 0.5614 0.106 Uiso calc R 1 . . H
H4c 0.9029 0.5549 0.5192 0.106 Uiso calc R 1 . . H
Ha 0.2670 0.8545 0.8552 0.055 Uiso calc R 1 . . H
H7 0.0798 0.8433 0.9695 0.056 Uiso calc R 1 . . H
H10 -0.3976 0.4328 1.0217 0.068 Uiso calc R 1 . . H
H13 0.0059 0.3779 0.7135 0.051 Uiso calc R 1 . . H
H14a -0.2773 0.7008 1.1085 0.105 Uiso calc R 1 . . H
H14b -0.1840 0.8087 1.0366 0.105 Uiso calc R 1 . . H
H14c -0.0774 0.7799 1.1241 0.105 Uiso calc R 1 . . H
H15a 0.9541 1.0073 0.6080 0.136 Uiso calc R 1 . . H
H15b 0.8752 1.0762 0.7024 0.136 Uiso calc R 1 . . H
H15c 0.8331 1.0795 0.5819 0.136 Uiso calc R 1 . . H
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 Sn1 C2 . . 133.3(4) yes
C1 Sn1 O1 . . 97.5(3) yes
C1 Sn1 O4 . . 113.1(3) yes
C1 Sn1 O5 . . 92.8(3) yes
C2 Sn1 O1 . . 98.8(4) yes
C2 Sn1 O4 . . 112.7(4) yes
C2 Sn1 O5 . . 93.4(4) yes
O1 Sn1 O4 . . 79.9(2) yes
O4 Sn1 O5 . . 71.4(2) yes
O1 Sn1 O5 . . 151.3(2) yes
C3 Sn2 C4 . . 130.6(4) yes
C3 Sn2 O4 . . 113.3(4) yes
C3 Sn2 O4 . 2_666 97.4(3) yes
C3 Sn2 O5 . . 97.1(3) yes
C4 Sn2 O4 . . 116.1(4) yes
C4 Sn2 O4 . 2_666 98.4(3) yes
C4 Sn2 O5 . . 95.7(3) yes
O4 Sn2 O4 . 2_666 73.0(2) yes
O4 Sn2 O5 . . 72.3(2) yes
O4 Sn2 O5 2_666 . 145.3(2) yes
C5 O1 Sn1 . . 133.4(5) no
C12 O2 C11 . . 121.8(7) no
Sn1 O4 Sn2 . . 114.9(2) yes
Sn1 O4 Sn2 . 2_666 138.0(2) yes
Sn2 O4 Sn2 . 2_666 107.0(2) yes
C15 O5 Sn2 . . 128.9(6) no
C15 O5 Sn1 . . 129.1(6) no
Sn2 O5 Sn1 . . 101.4(2) no
O1 C5 C13 . . 119.6(7) no
O1 C5 C6 . . 124.2(7) no
C13 C5 C6 . . 116.2(7) no
C7 C6 C5 . . 121.4(7) no
C6 C7 C8 . . 122.3(7) no
C7 C8 C12 . . 116.5(7) no
C7 C8 C9 . . 125.2(7) no
C12 C8 C9 . . 118.3(7) no
C10 C9 C8 . . 118.6(8) no
C10 C9 C14 . . 120.9(8) no
C8 C9 C14 . . 120.5(8) no
C9 C10 C11 . . 123.8(8) no
O3 C11 O2 . . 116.0(10) no
O3 C11 C10 . . 127.8(9) no
O2 C11 C10 . . 116.6(8) no
C13 C12 O2 . . 117.3(7) no
C13 C12 C8 . . 121.9(7) no
O2 C12 C8 . . 120.8(7) no
C12 C13 C5 . . 121.6(7) no
Sn1 C1 H1a . . 109.5 no
Sn1 C1 H1b . . 109.5 no
H1a C1 H1b . . 109.5 no
Sn1 C1 H1c . . 109.5 no
H1a C1 H1c . . 109.5 no
H1b C1 H1c . . 109.5 no
Sn1 C2 H2a . . 109.5 no
Sn1 C2 H2b . . 109.5 no
H2a C2 H2b . . 109.5 no
Sn1 C2 H2c . . 109.5 no
H2a C2 H2c . . 109.5 no
H2b C2 H2c . . 109.5 no
Sn2 C3 H3a . . 109.5 no
Sn2 C3 H3b . . 109.5 no
H3a C3 H3b . . 109.5 no
Sn2 C3 H3c . . 109.5 no
H3a C3 H3c . . 109.5 no
H3b C3 H3c . . 109.5 no
Sn2 C4 H4a . . 109.5 no
Sn2 C4 H4b . . 109.5 no
H4a C4 H4b . . 109.5 no
Sn2 C4 H4c . . 109.5 no
H4a C4 H4c . . 109.5 no
H4b C4 H4c . . 109.5 no
C7 C6 Ha . . 119.3 no
C5 C6 Ha . . 119.3 no
C6 C7 H7 . . 118.8 no
C8 C7 H7 . . 118.8 no
C9 C10 H10 . . 118.1 no
C11 C10 H10 . . 118.1 no
C12 C13 H13 . . 119.2 no
C5 C13 H13 . . 119.2 no
C9 C14 H14a . . 109.5 no
C9 C14 H14b . . 109.5 no
H14a C14 H14b . . 109.5 no
C9 C14 H14c . . 109.5 no
H14a C14 H14c . . 109.5 no
H14b C14 H14c . . 109.5 no
O5 C15 H15a . . 109.5 no
O5 C15 H15b . . 109.5 no
H15a C15 H15b . . 109.5 no
O5 C15 H15c . . 109.5 no
H15a C15 H15c . . 109.5 no
H15b C15 H15c . . 109.5 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
Sn1 C1 . 2.087(8) yes
Sn1 C2 . 2.110(10) yes
Sn1 O1 . 2.101(5) yes
Sn1 O4 . 1.998(5) yes
Sn1 O5 . 2.223(5) yes
Sn2 C3 . 2.108(8) yes
Sn2 C4 . 2.077(9) yes
Sn2 O4 . 2.024(5) yes
Sn2 O4 2_666 2.088(4) yes
Sn2 O5 . 2.157(5) yes
O1 C5 . 1.294(9) no
O2 C12 . 1.375(9) no
O2 C11 . 1.380(10) no
O3 C11 . 1.210(10) no
O5 C15 . 1.370(10) no
C5 C13 . 1.390(10) no
C5 C6 . 1.420(10) no
C6 C7 . 1.350(10) no
C7 C8 . 1.390(10) no
C8 C12 . 1.400(10) no
C8 C9 . 1.440(10) no
C9 C10 . 1.340(10) no
C9 C14 . 1.480(10) no
C10 C11 . 1.420(10) no
C12 C13 . 1.360(10) no
C1 H1a . 0.96 no
C1 H1b . 0.96 no
C1 H1c . 0.96 no
C2 H2a . 0.96 no
C2 H2b . 0.96 no
C2 H2c . 0.96 no
C3 H3a . 0.96 no
C3 H3b . 0.96 no
C3 H3c . 0.96 no
C4 H4a . 0.96 no
C4 H4b . 0.96 no
C4 H4c . 0.96 no
C6 Ha . 0.93 no
C7 H7 . 0.93 no
C10 H10 . 0.93 no
C13 H13 . 0.93 no
C14 H14a . 0.96 no
C14 H14b . 0.96 no
C14 H14c . 0.96 no
C15 H15a . 0.96 no
C15 H15b . 0.96 no
C15 H15c . 0.96 no
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O4 Sn1 O1 C5 . . 178.1(8) no
C1 Sn1 O1 C5 . . -69.6(8) no
C2 Sn1 O1 C5 . . 66.5(8) no
O5 Sn1 O1 C5 . . -179.6(6) no
C1 Sn1 O4 Sn2 . . 87.0(4) no
O1 Sn1 O4 Sn2 . . -179.1(3) no
C2 Sn1 O4 Sn2 . . -83.7(4) no
O5 Sn1 O4 Sn2 . . 2.1(3) no
C1 Sn1 O4 Sn2 . 2_666 -97.7(5) no
O1 Sn1 O4 Sn2 . 2_666 -3.8(4) no
C2 Sn1 O4 Sn2 . 2_666 91.6(5) no
O5 Sn1 O4 Sn2 . 2_666 177.4(5) no
C4 Sn2 O4 Sn1 . . 85.5(4) no
O4 Sn2 O4 Sn1 2_666 . 176.7(5) no
C3 Sn2 O4 Sn1 . . -92.4(4) no
O5 Sn2 O4 Sn1 . . -2.1(3) no
C4 Sn2 O4 Sn2 . 2_666 -91.2(4) no
O4 Sn2 O4 Sn2 2_666 2_666 0.0 no
C3 Sn2 O4 Sn2 . 2_666 90.9(3) no
O5 Sn2 O4 Sn2 . 2_666 -178.9(3) no
O4 Sn2 O5 C15 . . 173.0(10) no
C4 Sn2 O5 C15 . . 57.0(10) no
O4 Sn2 O5 C15 2_666 . 170.9(9) no
C3 Sn2 O5 C15 . . -75.0(10) no
O4 Sn2 O5 Sn1 . . 1.8(2) no
C4 Sn2 O5 Sn1 . . -113.9(4) no
O4 Sn2 O5 Sn1 2_666 . -0.2(5) no
C3 Sn2 O5 Sn1 . . 114.0(4) no
O4 Sn1 O5 C15 . . -173.0(10) no
C1 Sn1 O5 C15 . . 74.0(10) no
O1 Sn1 O5 C15 . . -175.2(9) no
C2 Sn1 O5 C15 . . -60.0(10) no
O4 Sn1 O5 Sn2 . . -1.8(3) no
C1 Sn1 O5 Sn2 . . -115.3(4) no
O1 Sn1 O5 Sn2 . . -4.2(7) no
C2 Sn1 O5 Sn2 . . 111.1(4) no
Sn1 O1 C5 C13 . . -177.9(6) no
Sn1 O1 C5 C6 . . 4.0(10) no
O1 C5 C6 C7 . . -179.3(8) no
C13 C5 C6 C7 . . 2.0(10) no
C5 C6 C7 C8 . . -1.0(10) no
C6 C7 C8 C12 . . 1.0(10) no
C6 C7 C8 C9 . . 178.0(8) no
C7 C8 C9 C10 . . -177.6(8) no
C12 C8 C9 C10 . . .0(10) no
C7 C8 C9 C14 . . 2.0(10) no
C12 C8 C9 C14 . . 179.1(8) no
C8 C9 C10 C11 . . .0(10) no
C14 C9 C10 C11 . . -179.3(8) no
C12 O2 C11 O3 . . 179.9(8) no
C12 O2 C11 C10 . . 3.0(10) no
C9 C10 C11 O3 . . -178.0(10) no
C9 C10 C11 O2 . . -1.0(10) no
C11 O2 C12 C13 . . 177.0(8) no
C11 O2 C12 C8 . . -3.0(10) no
C7 C8 C12 C13 . . -1.0(10) no
C9 C8 C12 C13 . . -178.5(7) no
C7 C8 C12 O2 . . 179.4(7) no
C9 C8 C12 O2 . . 2.0(10) no
O2 C12 C13 C5 . . -178.4(7) no
C8 C12 C13 C5 . . 2.0(10) no
O1 C5 C13 C12 . . 178.9(7) no
C6 C5 C13 C12 . . -2.0(10) no
