#------------------------------------------------------------------------------
#$Date: 2019-11-08 02:11:11 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224686 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/84/7058402.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7058402
loop_
_publ_author_name
'Chen, Shuai'
'Nie, Jia-Jia'
'Wang, Shuo'
'Li, Qian-Li'
'Zhang, Ru-Fen'
'Li, Yong-Xin'
'Ma, Chun-Lin'
_publ_section_title
;
 Syntheses, characterization, DNA/BSA binding, and in vitro cytostatic
 activity of fluorobenzenetelluronic triorganotin(iv) esters
;
_journal_issue                   24
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9516
_journal_paper_doi               10.1039/C9NJ00487D
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C24 H44 F4 O8 Sn4 Te2'
_chemical_formula_weight         1266.55
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2019-05-16 deposited with the CCDC.    2019-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                105.314(2)
_cell_angle_beta                 113.956(3)
_cell_angle_gamma                92.5570(10)
_cell_formula_units_Z            2
_cell_length_a                   12.1270(11)
_cell_length_b                   13.2661(12)
_cell_length_c                   13.9876(13)
_cell_measurement_reflns_used    2176
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.887
_cell_measurement_theta_min      2.671
_cell_volume                     1953.8(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0821
_diffrn_reflns_av_unetI/netI     0.1113
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10088
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         2.248
_exptl_absorpt_coefficient_mu    4.046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.153
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_transmission_factor_max   0.641
_exptl_transmission_factor_min   0.537
_refine_diff_density_max         1.937
_refine_diff_density_min         -1.511
_refine_diff_density_rms         0.289
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.901
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         6794
_refine_ls_number_restraints     398
_refine_ls_restrained_S_all      0.885
_refine_ls_R_factor_all          0.1260
_refine_ls_R_factor_gt           0.0760
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1173P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1830
_refine_ls_wR_factor_ref         0.2098
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3737
_reflns_number_total             6794
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj00487d2.cif
_cod_data_source_block           150331c
_cod_depositor_comments
'Adding full bibliography for 7058398--7058403.cif.'
_cod_database_code               7058402
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.514
_shelx_estimated_absorpt_t_max   0.664
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.95995(8) 0.46996(7) 0.37792(8) 0.0442(3) Uani 1 1 d . . . . .
Te2 Te 0.47286(8) 0.96354(8) 0.38006(8) 0.0473(3) Uani 1 1 d . . . . .
Sn1 Sn 0.86299(10) 0.69855(9) 0.32347(9) 0.0592(3) Uani 1 1 d . . . . .
Sn2 Sn 0.66466(11) 0.33725(10) 0.19441(11) 0.0675(4) Uani 1 1 d . . . . .
Sn3 Sn 0.35951(11) 0.69721(9) 0.31391(10) 0.0644(4) Uani 1 1 d . . . . .
Sn4 Sn 0.20345(12) 0.99432(11) 0.18445(11) 0.0783(4) Uani 1 1 d . . . . .
F1 F 1.2537(11) 0.3426(10) 0.1063(10) 0.111(4) Uani 1 1 d . U . . .
F2 F 1.0528(18) 0.4173(17) 0.0248(15) 0.112(5) Uani 0.632(16) 1 d . U P A 1
F3 F 0.8135(10) 0.9719(10) 0.1509(9) 0.096(3) Uani 1 1 d . U . . .
F4 F 0.6130(13) 0.8297(11) 0.0561(11) 0.123(5) Uani 0.908(19) 1 d . U P B 1
F2' F 1.325(3) 0.316(3) 0.304(2) 0.112(5) Uani 0.368(16) 1 d D . P A 2
F4' F 0.891(4) 1.079(11) 0.336(10) 0.123(5) Uani 0.092(19) 1 d D . P B 2
O1 O 0.9234(10) 0.3232(8) 0.3676(8) 0.059(3) Uani 1 1 d . . . . .
H1 H 0.9281 0.3196 0.4267 0.089 Uiso 1 1 calc R U . . .
O2 O 0.8923(8) 0.5068(8) 0.4841(7) 0.046(2) Uani 1 1 d . . . . .
O3 O 0.8069(8) 0.4545(8) 0.2570(7) 0.049(2) Uani 1 1 d . . . . .
O4 O 0.9927(8) 0.6155(7) 0.3906(7) 0.047(2) Uani 1 1 d . . . . .
O5 O 0.4477(10) 1.1060(8) 0.3743(8) 0.055(3) Uani 1 1 d . . . . .
H5 H 0.4492 1.1416 0.4326 0.082 Uiso 1 1 calc R U . . .
O6 O 0.6115(8) 1.0217(8) 0.5256(8) 0.051(2) Uani 1 1 d . . . . .
O7 O 0.4918(9) 0.8232(7) 0.3854(8) 0.053(3) Uani 1 1 d . . . . .
O8 O 0.3258(9) 0.9067(8) 0.2500(8) 0.058(3) Uani 1 1 d . . . . .
C1 C 1.0584(16) 0.4253(14) 0.2825(14) 0.068(4) Uani 1 1 d . U . . .
C2 C 1.1627(16) 0.3855(14) 0.3266(15) 0.069(4) Uani 1 1 d . U . . .
H2 H 1.1910 0.3779 0.3965 0.083 Uiso 1 1 calc R U . . .
C3 C 1.2239(18) 0.3572(16) 0.2622(16) 0.083(4) Uani 1 1 d D U . . .
H3 H 1.2940 0.3280 0.2898 0.099 Uiso 0.632(16) 1 calc R U P A 1
C4 C 1.1912(19) 0.3681(16) 0.1687(16) 0.081(4) Uani 1 1 d . U . . .
C5 C 1.0882(18) 0.4058(15) 0.1259(15) 0.075(4) Uani 1 1 d . U . . .
H5A H 1.0629 0.4123 0.0558 0.090 Uiso 0.368(16) 1 calc R U P A 2
C6 C 1.0178(17) 0.4357(14) 0.1816(15) 0.075(4) Uani 1 1 d . U . . .
H6 H 0.9458 0.4616 0.1507 0.090 Uiso 1 1 calc R U . . .
C7 C 0.708(2) 0.2056(16) 0.1026(18) 0.109(7) Uani 1 1 d . U . . .
H7A H 0.7301 0.2257 0.0508 0.163 Uiso 1 1 calc R U . . .
H7B H 0.6379 0.1497 0.0638 0.163 Uiso 1 1 calc R U . . .
H7C H 0.7752 0.1814 0.1513 0.163 Uiso 1 1 calc R U . . .
C8 C 0.6269(17) 0.3231(17) 0.3238(16) 0.091(6) Uani 1 1 d . U . . .
H8A H 0.6699 0.3843 0.3870 0.136 Uiso 1 1 calc R U . . .
H8B H 0.6530 0.2605 0.3415 0.136 Uiso 1 1 calc R U . . .
H8C H 0.5404 0.3182 0.3022 0.136 Uiso 1 1 calc R U . . .
C9 C 0.5362(17) 0.4107(19) 0.0903(17) 0.105(7) Uani 1 1 d . U . . .
H9A H 0.5620 0.4863 0.1190 0.158 Uiso 1 1 calc R U . . .
H9B H 0.4570 0.3932 0.0873 0.158 Uiso 1 1 calc R U . . .
H9C H 0.5317 0.3858 0.0176 0.158 Uiso 1 1 calc R U . . .
C10 C 0.7110(17) 0.6715(17) 0.3562(18) 0.091(5) Uani 1 1 d . U . . .
H10A H 0.6779 0.5970 0.3273 0.137 Uiso 1 1 calc R U . . .
H10B H 0.6495 0.7101 0.3220 0.137 Uiso 1 1 calc R U . . .
H10C H 0.7365 0.6950 0.4343 0.137 Uiso 1 1 calc R U . . .
C11 C 0.9621(17) 0.8479(15) 0.4157(18) 0.097(7) Uani 1 1 d . U . . .
H11A H 1.0365 0.8554 0.4074 0.146 Uiso 1 1 calc R U . . .
H11B H 0.9815 0.8584 0.4918 0.146 Uiso 1 1 calc R U . . .
H11C H 0.9146 0.8998 0.3912 0.146 Uiso 1 1 calc R U . . .
C12 C 0.8216(19) 0.6579(17) 0.1574(14) 0.092(6) Uani 1 1 d . U . . .
H12A H 0.8961 0.6630 0.1488 0.138 Uiso 1 1 calc R U . . .
H12B H 0.7722 0.7055 0.1255 0.138 Uiso 1 1 calc R U . . .
H12C H 0.7774 0.5865 0.1210 0.138 Uiso 1 1 calc R U . . .
C13 C 0.5865(15) 0.9665(13) 0.2993(14) 0.061(3) Uani 1 1 d . U . . .
C14 C 0.5604(17) 0.8955(16) 0.2030(15) 0.078(4) Uani 1 1 d . U . . .
H14 H 0.4910 0.8431 0.1684 0.093 Uiso 1 1 calc R U . . .
C15 C 0.6397(17) 0.9018(15) 0.1556(15) 0.074(4) Uani 1 1 d . U . . .
H15 H 0.6209 0.8533 0.0873 0.089 Uiso 0.092(19) 1 calc R U P B 2
C16 C 0.7418(16) 0.9738(15) 0.2028(15) 0.069(4) Uani 1 1 d . U . . .
C17 C 0.7702(17) 1.0438(16) 0.3001(15) 0.077(4) Uani 1 1 d D U . . .
H17 H 0.8400 1.0955 0.3324 0.092 Uiso 0.908(19) 1 calc R U P B 1
C18 C 0.6966(16) 1.0406(15) 0.3543(15) 0.077(4) Uani 1 1 d . U . . .
H18 H 0.7194 1.0861 0.4249 0.093 Uiso 1 1 calc R U . . .
C19 C 0.3294(18) 0.6412(14) 0.1486(15) 0.086(6) Uani 1 1 d . U . . .
H19A H 0.3002 0.6940 0.1134 0.130 Uiso 1 1 calc R U . . .
H19B H 0.2695 0.5773 0.1117 0.130 Uiso 1 1 calc R U . . .
H19C H 0.4048 0.6266 0.1451 0.130 Uiso 1 1 calc R U . . .
C20 C 0.449(2) 0.6013(16) 0.4103(18) 0.096(6) Uani 1 1 d . U . . .
H20A H 0.5147 0.6450 0.4778 0.145 Uiso 1 1 calc R U . . .
H20B H 0.4812 0.5503 0.3706 0.145 Uiso 1 1 calc R U . . .
H20C H 0.3916 0.5649 0.4264 0.145 Uiso 1 1 calc R U . . .
C21 C 0.2012(17) 0.7368(15) 0.3318(18) 0.093(6) Uani 1 1 d . U . . .
H21A H 0.1977 0.8099 0.3364 0.139 Uiso 1 1 calc R U . . .
H21B H 0.2039 0.7255 0.3977 0.139 Uiso 1 1 calc R U . . .
H21C H 0.1300 0.6929 0.2695 0.139 Uiso 1 1 calc R U . . .
C22 C 0.287(2) 1.079(2) 0.1180(19) 0.121(8) Uani 1 1 d . U . . .
H22A H 0.3116 1.1520 0.1625 0.181 Uiso 1 1 calc R U . . .
H22B H 0.2295 1.0740 0.0445 0.181 Uiso 1 1 calc R U . . .
H22C H 0.3570 1.0497 0.1162 0.181 Uiso 1 1 calc R U . . .
C23 C 0.149(2) 1.0761(19) 0.308(2) 0.118(8) Uani 1 1 d . U . . .
H23A H 0.0683 1.0438 0.2910 0.177 Uiso 1 1 calc R U . . .
H23B H 0.1498 1.1491 0.3108 0.177 Uiso 1 1 calc R U . . .
H23C H 0.2055 1.0720 0.3786 0.177 Uiso 1 1 calc R U . . .
C24 C 0.065(2) 0.864(2) 0.061(2) 0.139(10) Uani 1 1 d . U . . .
H24A H 0.1033 0.8099 0.0327 0.208 Uiso 1 1 calc R U . . .
H24B H 0.0114 0.8885 0.0030 0.208 Uiso 1 1 calc R U . . .
H24C H 0.0193 0.8363 0.0934 0.208 Uiso 1 1 calc R U . . .
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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O3 Te1 O4 89.9(4) . .
O3 Te1 O1 89.8(4) . .
O4 Te1 O1 178.1(4) . .
O3 Te1 O2 93.2(4) . .
O4 Te1 O2 90.3(4) . .
O1 Te1 O2 87.9(4) . .
O3 Te1 O2 172.3(4) . 2_766
O4 Te1 O2 89.2(4) . 2_766
O1 Te1 O2 90.8(4) . 2_766
O2 Te1 O2 79.2(4) . 2_766
O3 Te1 C1 95.7(6) . .
O4 Te1 C1 92.3(6) . .
O1 Te1 C1 89.6(6) . .
O2 Te1 C1 170.8(6) . .
O2 Te1 C1 91.9(6) 2_766 .
O3 Te1 Te1 133.1(3) . 2_766
O4 Te1 Te1 89.7(3) . 2_766
O1 Te1 Te1 89.2(3) . 2_766
O2 Te1 Te1 39.9(3) . 2_766
O2 Te1 Te1 39.3(2) 2_766 2_766
C1 Te1 Te1 131.2(5) . 2_766
O8 Te2 O7 89.0(4) . .
O8 Te2 O5 89.8(5) . .
O7 Te2 O5 178.0(4) . .
O8 Te2 O6 92.9(4) . 2_676
O7 Te2 O6 90.6(4) . 2_676
O5 Te2 O6 87.9(4) . 2_676
O8 Te2 O6 172.2(4) . .
O7 Te2 O6 90.3(4) . .
O5 Te2 O6 90.6(4) . .
O6 Te2 O6 79.3(4) 2_676 .
O8 Te2 C13 95.6(6) . .
O7 Te2 C13 93.1(5) . .
O5 Te2 C13 88.6(5) . .
O6 Te2 C13 170.8(6) 2_676 .
O6 Te2 C13 92.3(5) . .
O8 Te2 Te2 132.7(3) . 2_676
O7 Te2 Te2 90.6(3) . 2_676
O5 Te2 Te2 89.1(3) . 2_676
O6 Te2 Te2 39.8(3) 2_676 2_676
O6 Te2 Te2 39.5(3) . 2_676
C13 Te2 Te2 131.7(5) . 2_676
O4 Sn1 C11 97.8(6) . .
O4 Sn1 C12 107.1(6) . .
C11 Sn1 C12 115.0(9) . .
O4 Sn1 C10 110.7(6) . .
C11 Sn1 C10 110.7(9) . .
C12 Sn1 C10 114.3(9) . .
O3 Sn2 C8 107.5(6) . .
O3 Sn2 C7 106.5(7) . .
C8 Sn2 C7 118.9(9) . .
O3 Sn2 C9 96.3(7) . .
C8 Sn2 C9 113.3(8) . .
C7 Sn2 C9 111.4(9) . .
O7 Sn3 C19 106.5(6) . .
O7 Sn3 C21 110.7(6) . .
C19 Sn3 C21 112.9(8) . .
O7 Sn3 C20 98.3(7) . .
C19 Sn3 C20 114.6(8) . .
C21 Sn3 C20 112.6(9) . .
O8 Sn4 C22 104.6(8) . .
O8 Sn4 C24 96.5(8) . .
C22 Sn4 C24 112.4(10) . .
O8 Sn4 C23 107.4(7) . .
C22 Sn4 C23 120.6(10) . .
C24 Sn4 C23 112.0(10) . .
Te1 O2 Te1 100.8(4) . 2_766
Te1 O3 Sn2 127.0(5) . .
Te1 O4 Sn1 124.0(5) . .
Te2 O6 Te2 100.7(4) 2_676 .
Te2 O7 Sn3 126.3(5) . .
Te2 O8 Sn4 123.6(5) . .
C6 C1 C2 121.6(15) . .
C6 C1 Te1 120.4(13) . .
C2 C1 Te1 118.0(12) . .
C1 C2 C3 116.3(16) . .
C4 C3 F2' 119(2) . .
C4 C3 C2 124.3(18) . .
F2' C3 C2 117(2) . .
C3 C4 C5 118.7(17) . .
C3 C4 F1 124.2(19) . .
C5 C4 F1 117.1(18) . .
C4 C5 F2 118.7(17) . .
C4 C5 C6 122.6(17) . .
F2 C5 C6 118.8(18) . .
C1 C6 C5 116.5(17) . .
C14 C13 C18 120.3(15) . .
C14 C13 Te2 121.1(13) . .
C18 C13 Te2 118.4(12) . .
C13 C14 C15 117.9(18) . .
C16 C15 F4 118.2(16) . .
C16 C15 C14 123.4(18) . .
F4 C15 C14 118.3(16) . .
C17 C16 C15 119.3(16) . .
C17 C16 F3 122.0(16) . .
C15 C16 F3 118.7(16) . .
C16 C17 F4' 103(5) . .
C16 C17 C18 120.6(18) . .
F4' C17 C18 133(6) . .
C17 C18 C13 118.3(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Te1 O3 1.892(9) .
Te1 O4 1.900(9) .
Te1 O1 1.931(10) .
Te1 O2 1.939(8) .
Te1 O2 1.964(9) 2_766
Te1 C1 2.120(15) .
Te1 Te1 3.0069(19) 2_766
Te2 O8 1.891(10) .
Te2 O7 1.903(9) .
Te2 O5 1.945(9) .
Te2 O6 1.949(9) 2_676
Te2 O6 1.960(10) .
Te2 C13 2.111(15) .
Te2 Te2 3.0103(19) 2_676
Sn1 O4 2.018(9) .
Sn1 C11 2.053(19) .
Sn1 C12 2.076(17) .
Sn1 C10 2.109(17) .
Sn2 O3 1.994(9) .
Sn2 C8 2.089(18) .
Sn2 C7 2.10(2) .
Sn2 C9 2.131(18) .
Sn3 O7 1.986(9) .
Sn3 C19 2.101(18) .
Sn3 C21 2.105(17) .
Sn3 C20 2.11(2) .
Sn4 O8 2.001(10) .
Sn4 C22 2.09(2) .
Sn4 C24 2.14(2) .
Sn4 C23 2.15(2) .
F1 C4 1.362(18) .
F2 C5 1.35(2) .
F3 C16 1.338(17) .
F4 C15 1.36(2) .
F2' C3 1.340(10) .
F4' C17 1.349(10) .
O2 Te1 1.964(9) 2_766
O6 Te2 1.949(9) 2_676
C1 C6 1.34(2) .
C1 C2 1.36(2) .
C2 C3 1.38(2) .
C3 C4 1.26(2) .
C4 C5 1.33(3) .
C5 C6 1.38(2) .
C13 C14 1.33(2) .
C13 C18 1.41(2) .
C14 C15 1.38(2) .
C15 C16 1.33(2) .
C16 C17 1.32(2) .
C17 C18 1.39(2) .
