#------------------------------------------------------------------------------
#$Date: 2019-11-17 11:27:54 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229587 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/50/7045094.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_7045094
loop_
_publ_author_name
'Basu Baul, Tushar S.'
'Longkumer, Imliwati'
'Duthie, Andrew'
'Singh, Priya'
'Koch, Biplob'
'Guedes da Silva, M Fátima C'
_publ_section_title
;
 Triphenylstannyl((arylimino)methyl)benzoates with selective potency that
 induce G1 and G2/M cell cycle arrest and trigger apoptosis via ROS in
 human cervical cancer cells.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1993
_journal_page_last               2008
_journal_paper_doi               10.1039/c7dt04037g
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C26 H22 O4 Sn'
_chemical_formula_sum            'C26 H22 O4 Sn'
_chemical_formula_weight         517.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-02-17 deposited with the CCDC.
2017-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.160(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5925(2)
_cell_length_b                   19.0045(4)
_cell_length_c                   11.3877(3)
_cell_measurement_reflns_used    4400
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.5820
_cell_measurement_theta_min      3.7450
_cell_volume                     2279.17(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.879
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9877
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.879
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.718
_diffrn_reflns_theta_min         3.511
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.150
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.230
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         5183
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0241P)²+0.3239P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0536
_refine_ls_wR_factor_ref         0.0571
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4426
_reflns_number_total             5183
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt04037g2.cif
_cod_data_source_block           Compound9
_cod_depositor_comments
'Adding full bibliography for 7045092--7045100.cif.'
_cod_database_code               7045094
_shelx_shelxl_version_number     2014/7
_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   0.732
_shelx_estimated_absorpt_t_max   0.778
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
C1 C 0.88065(18) 0.83692(11) 0.60845(18) 0.0345(4) Uani 1 1 d . .
C2 C 0.98467(18) 0.89135(11) 0.61840(17) 0.0332(4) Uani 1 1 d . .
C3 C 0.9638(2) 0.95180(13) 0.6814(2) 0.0498(6) Uani 1 1 d . .
H3 H 0.8904 0.9558 0.7189 0.060 Uiso 1 1 calc R U
C4 C 1.0500(3) 1.00581(14) 0.6890(3) 0.0625(7) Uani 1 1 d . .
H4 H 1.0337 1.0465 0.7303 0.075 Uiso 1 1 calc R U
C5 C 1.1606(3) 1.00037(14) 0.6361(2) 0.0640(7) Uani 1 1 d . .
H5 H 1.2192 1.0370 0.6420 0.077 Uiso 1 1 calc R U
C6 C 1.1835(2) 0.94054(14) 0.5748(2) 0.0534(6) Uani 1 1 d . .
H6 H 1.2588 0.9364 0.5402 0.064 Uiso 1 1 calc R U
C7 C 1.09545(19) 0.88578(11) 0.56341(18) 0.0372(5) Uani 1 1 d . .
C8 C 1.1247(2) 0.82249(14) 0.4982(2) 0.0515(6) Uani 1 1 d . .
H8 H 1.0716 0.7837 0.5007 0.062 Uiso 1 1 calc R U
C9 C 0.65141(19) 0.81692(10) 0.28435(16) 0.0331(4) Uani 1 1 d . .
C10 C 0.5442(2) 0.83994(12) 0.21457(19) 0.0460(5) Uani 1 1 d . .
H10 H 0.4658 0.8387 0.2444 0.055 Uiso 1 1 calc R U
C11 C 0.5518(3) 0.86483(14) 0.1010(2) 0.0597(7) Uani 1 1 d . .
H11 H 0.4791 0.8808 0.0556 0.072 Uiso 1 1 calc R U
C12 C 0.6668(3) 0.86587(13) 0.0558(2) 0.0583(7) Uani 1 1 d . .
H12 H 0.6717 0.8818 -0.0208 0.070 Uiso 1 1 calc R U
C13 C 0.7741(3) 0.84363(14) 0.1229(2) 0.0542(6) Uani 1 1 d . .
H13 H 0.8518 0.8447 0.0919 0.065 Uiso 1 1 calc R U
C14 C 0.7673(2) 0.81933(12) 0.23744(19) 0.0434(5) Uani 1 1 d . .
H14 H 0.8408 0.8046 0.2829 0.052 Uiso 1 1 calc R U
C15 C 0.56366(18) 0.85096(11) 0.58384(17) 0.0348(4) Uani 1 1 d . .
C16 C 0.5847(2) 0.92247(13) 0.5844(2) 0.0535(6) Uani 1 1 d . .
H16 H 0.6280 0.9426 0.5260 0.064 Uiso 1 1 calc R U
C17 C 0.5418(3) 0.96503(15) 0.6712(3) 0.0717(8) Uani 1 1 d . .
H17 H 0.5569 1.0132 0.6708 0.086 Uiso 1 1 calc R U
C18 C 0.4776(3) 0.93606(19) 0.7567(3) 0.0751(9) Uani 1 1 d . .
H18 H 0.4494 0.9645 0.8149 0.090 Uiso 1 1 calc R U
C19 C 0.4549(3) 0.86609(18) 0.7570(2) 0.0707(8) Uani 1 1 d . .
H19 H 0.4105 0.8465 0.8151 0.085 Uiso 1 1 calc R U
C20 C 0.4977(2) 0.82365(14) 0.6713(2) 0.0529(6) Uani 1 1 d . .
H20 H 0.4816 0.7756 0.6725 0.064 Uiso 1 1 calc R U
C21 C 0.67690(18) 0.67765(11) 0.51522(18) 0.0347(4) Uani 1 1 d . .
C22 C 0.6962(2) 0.66068(12) 0.63451(18) 0.0396(5) Uani 1 1 d . .
H22 H 0.6970 0.6961 0.6909 0.048 Uiso 1 1 calc R U
C23 C 0.7141(2) 0.59140(13) 0.6700(2) 0.0501(6) Uani 1 1 d . .
H23 H 0.7252 0.5805 0.7501 0.060 Uiso 1 1 calc R U
C24 C 0.7156(3) 0.53901(13) 0.5885(2) 0.0622(7) Uani 1 1 d . .
H24 H 0.7290 0.4927 0.6131 0.075 Uiso 1 1 calc R U
C25 C 0.6973(3) 0.55435(14) 0.4707(2) 0.0686(8) Uani 1 1 d . .
H25 H 0.6986 0.5186 0.4151 0.082 Uiso 1 1 calc R U
C26 C 0.6768(3) 0.62362(13) 0.4342(2) 0.0542(6) Uani 1 1 d . .
H26 H 0.6629 0.6337 0.3539 0.065 Uiso 1 1 calc R U
O1 O 0.83297(13) 0.82449(9) 0.50140(12) 0.0422(4) Uani 1 1 d . .
O2 O 0.84317(14) 0.81123(9) 0.69592(13) 0.0488(4) Uani 1 1 d . .
O3 O 1.21419(19) 0.81805(12) 0.44146(18) 0.0760(6) Uani 1 1 d . .
O4 O 0.43166(15) 0.74316(10) 0.40658(14) 0.0442(4) Uani 1 1 d D .
Sn1 Sn 0.64248(2) 0.78335(2) 0.46210(2) 0.03139(5) Uani 1 1 d . .
H41 H 0.409(2) 0.7207(11) 0.3432(17) 0.047 Uiso 1 1 d D U
H42 H 0.371(2) 0.7684(13) 0.420(2) 0.047 Uiso 1 1 d . 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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O2 C1 O1 124.92(19)
O2 C1 C2 121.03(18)
O1 C1 C2 113.93(17)
C3 C2 C7 119.0(2)
C3 C2 C1 116.92(19)
C7 C2 C1 123.98(19)
C4 C3 C2 120.8(2)
C3 C4 C5 120.5(3)
C6 C5 C4 119.4(2)
C5 C6 C7 120.9(2)
C2 C7 C6 119.3(2)
C2 C7 C8 121.7(2)
C6 C7 C8 119.0(2)
O3 C8 C7 123.4(3)
C10 C9 C14 118.19(19)
C10 C9 Sn1 121.42(16)
C14 C9 Sn1 120.32(15)
C9 C10 C11 121.1(2)
C12 C11 C10 119.8(2)
C13 C12 C11 120.3(2)
C12 C13 C14 120.2(2)
C9 C14 C13 120.4(2)
C16 C15 C20 117.6(2)
C16 C15 Sn1 121.66(17)
C20 C15 Sn1 120.58(17)
C15 C16 C17 120.8(3)
C18 C17 C16 119.9(3)
C19 C18 C17 120.2(3)
C18 C19 C20 120.1(3)
C15 C20 C19 121.4(3)
C26 C21 C22 118.1(2)
C26 C21 Sn1 121.79(16)
C22 C21 Sn1 120.13(16)
C23 C22 C21 120.5(2)
C24 C23 C22 120.5(2)
C23 C24 C25 120.2(2)
C24 C25 C26 119.8(2)
C21 C26 C25 121.0(2)
C1 O1 Sn1 121.53(13)
C21 Sn1 C15 117.04(8)
C21 Sn1 C9 122.05(8)
C15 Sn1 C9 119.89(8)
C21 Sn1 O1 98.94(7)
C15 Sn1 O1 93.98(7)
C9 Sn1 O1 87.30(7)
C21 Sn1 O4 84.23(7)
C15 Sn1 O4 86.80(7)
C9 Sn1 O4 88.84(7)
O1 Sn1 O4 175.93(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 O2 1.214(2)
C1 O1 1.290(2)
C1 C2 1.507(3)
C2 C3 1.385(3)
C2 C7 1.392(3)
C3 C4 1.370(3)
C4 C5 1.378(4)
C5 C6 1.369(4)
C6 C7 1.394(3)
C7 C8 1.464(3)
C8 O3 1.206(3)
C9 C10 1.385(3)
C9 C14 1.392(3)
C9 Sn1 2.1341(19)
C10 C11 1.387(3)
C11 C12 1.373(4)
C12 C13 1.366(4)
C13 C14 1.393(3)
C15 C16 1.377(3)
C15 C20 1.378(3)
C15 Sn1 2.126(2)
C16 C17 1.391(4)
C17 C18 1.362(4)
C18 C19 1.351(4)
C19 C20 1.380(3)
C21 C26 1.380(3)
C21 C22 1.390(3)
C21 Sn1 2.118(2)
C22 C23 1.384(3)
C23 C24 1.362(3)
C24 C25 1.366(4)
C25 C26 1.391(3)
O1 Sn1 2.1656(14)
O4 Sn1 2.3804(15)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C8 H8 O1 0.93 2.64 3.095(3) 110.5 .
O4 H41 O2 0.851(16) 1.847(17) 2.687(2) 168(2) 4_575
O4 H42 O3 0.83(2) 1.95(3) 2.772(3) 172(2) 1_455
