#------------------------------------------------------------------------------
#$Date: 2016-09-10 02:47:06 +0300 (Sat, 10 Sep 2016) $
#$Revision: 186467 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/56/7055691.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_7055691
loop_
_publ_author_name
'Hong, Min'
'Chang, Guoliang'
'Li, Rui'
'Niu, Meiju'
_publ_section_title
;
 Anti-proliferative activity and DNA/BSA interactions of five mono- or
 di-organotin(iv) compounds derived from
 2-hydroxy-N′-[(2-hydroxy-3-methoxyphenyl)methylidene]-benzohydrazone
;
_journal_issue                   9
_journal_name_full               'New J. Chem.'
_journal_page_first              7889
_journal_paper_doi               10.1039/C6NJ00525J
_journal_volume                  40
_journal_year                    2016
_chemical_formula_sum            'C40 H52 Cl2 N4 O11 Sn2'
_chemical_formula_weight         1073.14
_chemical_name_systematic
; 
 ? 
;
_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_block_doi                 10.5517/ccdc.csd.cc1kl1dl
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-07-11 deposited with the CCDC.
2016-07-15 downloaded from the CCDC.
;
_cell_angle_alpha                106.805(2)
_cell_angle_beta                 94.6880(10)
_cell_angle_gamma                109.026(2)
_cell_formula_units_Z            1
_cell_length_a                   8.6712(9)
_cell_length_b                   11.7022(11)
_cell_length_c                   12.4241(13)
_cell_measurement_reflns_used    3622
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.999
_cell_measurement_theta_min      3.1975
_cell_volume                     1119.2(2)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0368
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5742
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    1.296
_exptl_absorpt_correction_T_max  0.9148
_exptl_absorpt_correction_T_min  0.8098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             542
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.454
_refine_diff_density_min         -1.540
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         3888
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0915P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1248
_reflns_number_gt                3394
_reflns_number_total             3888
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6nj00525j2.cif
_cod_data_source_block           150603a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7055687--7055691.cif.
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7055691
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Sn1 Sn 0.98830(3) 0.83686(2) 0.12008(2) 0.03494(15) Uani 1 1 d .
Cl1 Cl 1.19044(17) 0.77384(13) 0.21306(12) 0.0535(3) Uani 1 1 d .
N1 N 0.7435(5) 0.5620(4) 0.0553(3) 0.0378(8) Uani 1 1 d .
N2 N 0.8658(5) 0.6378(3) 0.0113(3) 0.0349(8) Uani 1 1 d .
O1 O 0.5226(5) 0.3549(3) 0.0746(3) 0.0505(9) Uani 1 1 d .
H1 H 0.5900 0.3960 0.0442 0.076 Uiso 1 1 calc R
O2 O 0.8004(4) 0.7548(3) 0.2001(3) 0.0495(9) Uani 1 1 d .
O3 O 1.1074(4) 0.8590(3) -0.0117(3) 0.0410(7) Uani 1 1 d .
O4 O 1.3367(4) 0.9460(3) -0.1165(3) 0.0495(8) Uani 1 1 d .
O5 O 0.7767(4) 0.8600(3) 0.0145(3) 0.0469(8) Uani 1 1 d .
H5C H 0.6896 0.7928 -0.0138 0.056 Uiso 1 1 d R
H5D H 0.7476 0.9223 0.0468 0.056 Uiso 1 1 d R
O6 O 0.5816(19) -0.0697(13) 0.5716(12) 0.121(4) Uani 0.50 1 d PDU
H6 H 0.6303 0.0041 0.6154 0.145 Uiso 0.50 1 calc PR
C1 C 0.5085(6) 0.4364(5) 0.1744(4) 0.0421(11) Uani 1 1 d .
C2 C 0.4015(7) 0.3833(6) 0.2392(5) 0.0554(14) Uani 1 1 d .
H2 H 0.3421 0.2953 0.2139 0.067 Uiso 1 1 calc R
C3 C 0.3827(7) 0.4599(6) 0.3405(5) 0.0623(15) Uani 1 1 d .
H3 H 0.3111 0.4231 0.3832 0.075 Uiso 1 1 calc R
C4 C 0.4688(8) 0.5904(6) 0.3794(5) 0.0674(17) Uani 1 1 d .
H4 H 0.4547 0.6418 0.4476 0.081 Uiso 1 1 calc R
C5 C 0.5761(7) 0.6440(5) 0.3162(5) 0.0553(13) Uani 1 1 d .
H5 H 0.6345 0.7322 0.3425 0.066 Uiso 1 1 calc R
C6 C 0.5991(6) 0.5685(4) 0.2129(4) 0.0387(10) Uani 1 1 d .
C7 C 0.7217(5) 0.6329(4) 0.1531(4) 0.0365(10) Uani 1 1 d .
C8 C 0.8991(6) 0.5793(4) -0.0845(4) 0.0387(10) Uani 1 1 d .
H8 H 0.8376 0.4921 -0.1191 0.046 Uiso 1 1 calc R
C9 C 1.0239(6) 0.6390(4) -0.1411(4) 0.0391(10) Uani 1 1 d .
C10 C 1.1225(6) 0.7711(4) -0.1016(4) 0.0341(9) Uani 1 1 d .
C11 C 1.2458(6) 0.8166(5) -0.1630(4) 0.0405(10) Uani 1 1 d .
C12 C 1.2671(7) 0.7355(5) -0.2613(5) 0.0509(13) Uani 1 1 d .
H12 H 1.3479 0.7675 -0.3009 0.061 Uiso 1 1 calc R
C13 C 1.1676(7) 0.6062(5) -0.3007(4) 0.0533(13) Uani 1 1 d .
H13 H 1.1817 0.5518 -0.3671 0.064 Uiso 1 1 calc R
C14 C 1.0487(7) 0.5576(5) -0.2429(4) 0.0477(12) Uani 1 1 d .
H14 H 0.9835 0.4706 -0.2704 0.057 Uiso 1 1 calc R
C15 C 1.4785(8) 1.0003(6) -0.1611(5) 0.0672(17) Uani 1 1 d .
H15A H 1.5502 0.9526 -0.1622 0.101 Uiso 1 1 calc R
H15B H 1.5375 1.0879 -0.1135 0.101 Uiso 1 1 calc R
H15C H 1.4433 0.9968 -0.2376 0.101 Uiso 1 1 calc R
C16 C 1.0689(6) 1.0329(4) 0.2244(4) 0.0370(10) Uani 1 1 d .
H16A H 1.1888 1.0656 0.2488 0.044 Uiso 1 1 calc R
H16B H 1.0432 1.0811 0.1785 0.044 Uiso 1 1 calc R
C17 C 0.9914(7) 1.0569(5) 0.3299(4) 0.0456(11) Uani 1 1 d .
H17A H 1.0086 1.0036 0.3732 0.055 Uiso 1 1 calc R
H17B H 0.8725 1.0325 0.3062 0.055 Uiso 1 1 calc R
C18 C 1.0657(8) 1.1970(5) 0.4063(4) 0.0525(13) Uani 1 1 d .
H18A H 1.0549 1.2503 0.3614 0.063 Uiso 1 1 calc R
H18B H 1.1833 1.2196 0.4336 0.063 Uiso 1 1 calc R
C19 C 0.9817(10) 1.2252(6) 0.5094(6) 0.084(2) Uani 1 1 d .
H19A H 0.8657 1.2049 0.4829 0.126 Uiso 1 1 calc R
H19B H 1.0330 1.3144 0.5548 0.126 Uiso 1 1 calc R
H19C H 0.9937 1.1739 0.5551 0.126 Uiso 1 1 calc R
C20 C 0.528(2) -0.0436(19) 0.4750(15) 0.072(5) Uani 0.50 1 d PDU
H20A H 0.4377 -0.1188 0.4255 0.086 Uiso 0.50 1 d PR
H20B H 0.6155 -0.0214 0.4338 0.086 Uiso 0.50 1 d PR
C21 C 0.471(5) 0.068(3) 0.500(2) 0.156(14) Uani 0.50 1 d P
H21A H 0.4288 0.0892 0.4378 0.235 Uiso 0.50 1 d PR
H21B H 0.3844 0.0439 0.5422 0.235 Uiso 0.50 1 d PR
H21C H 0.5626 0.1415 0.5505 0.235 Uiso 0.50 1 d PR
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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O3 Sn1 O2 157.23(15) . .
O3 Sn1 C16 98.84(15) . .
O2 Sn1 C16 100.38(15) . .
O3 Sn1 N2 85.36(13) . .
O2 Sn1 N2 73.93(13) . .
C16 Sn1 N2 170.68(16) . .
O3 Sn1 O5 84.15(13) . .
O2 Sn1 O5 83.70(14) . .
C16 Sn1 O5 90.15(16) . .
N2 Sn1 O5 81.96(13) . .
O3 Sn1 Cl1 95.43(10) . .
O2 Sn1 Cl1 93.35(11) . .
C16 Sn1 Cl1 99.46(14) . .
N2 Sn1 Cl1 88.35(10) . .
O5 Sn1 Cl1 170.31(9) . .
C7 N1 N2 110.6(4) . .
C8 N2 N1 116.6(4) . .
C8 N2 Sn1 128.1(3) . .
N1 N2 Sn1 115.1(3) . .
C1 O1 H1 109.5 . .
C7 O2 Sn1 115.5(3) . .
C10 O3 Sn1 129.9(3) . .
C11 O4 C15 119.2(4) . .
Sn1 O5 H5C 115.0 . .
Sn1 O5 H5D 116.4 . .
H5C O5 H5D 108.3 . .
C21 O6 C20 11(2) 2_656 .
C21 O6 H6 109.5 2_656 .
C20 O6 H6 99.2 . .
O1 C1 C2 117.7(4) . .
O1 C1 C6 122.4(4) . .
C2 C1 C6 119.8(5) . .
C3 C2 C1 120.5(5) . .
C3 C2 H2 119.8 . .
C1 C2 H2 119.8 . .
C2 C3 C4 120.8(5) . .
C2 C3 H3 119.6 . .
C4 C3 H3 119.6 . .
C3 C4 C5 119.3(6) . .
C3 C4 H4 120.4 . .
C5 C4 H4 120.4 . .
C4 C5 C6 121.4(5) . .
C4 C5 H5 119.3 . .
C6 C5 H5 119.3 . .
C1 C6 C5 118.2(4) . .
C1 C6 C7 123.8(4) . .
C5 C6 C7 117.9(4) . .
O2 C7 N1 124.5(4) . .
O2 C7 C6 117.4(4) . .
N1 C7 C6 118.2(4) . .
N2 C8 C9 125.0(4) . .
N2 C8 H8 117.5 . .
C9 C8 H8 117.5 . .
C10 C9 C14 118.9(4) . .
C10 C9 C8 124.2(4) . .
C14 C9 C8 117.0(4) . .
O3 C10 C9 125.4(4) . .
O3 C10 C11 116.2(4) . .
C9 C10 C11 118.4(4) . .
O4 C11 C12 124.7(4) . .
O4 C11 C10 113.9(4) . .
C12 C11 C10 121.4(5) . .
C11 C12 C13 119.8(5) . .
C11 C12 H12 120.1 . .
C13 C12 H12 120.1 . .
C14 C13 C12 120.8(5) . .
C14 C13 H13 119.6 . .
C12 C13 H13 119.6 . .
C13 C14 C9 120.7(5) . .
C13 C14 H14 119.6 . .
C9 C14 H14 119.6 . .
O4 C15 H15A 109.5 . .
O4 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
O4 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C17 C16 Sn1 114.4(3) . .
C17 C16 H16A 108.7 . .
Sn1 C16 H16A 108.7 . .
C17 C16 H16B 108.7 . .
Sn1 C16 H16B 108.7 . .
H16A C16 H16B 107.6 . .
C16 C17 C18 111.8(4) . .
C16 C17 H17A 109.3 . .
C18 C17 H17A 109.3 . .
C16 C17 H17B 109.3 . .
C18 C17 H17B 109.3 . .
H17A C17 H17B 107.9 . .
C17 C18 C19 112.7(5) . .
C17 C18 H18A 109.1 . .
C19 C18 H18A 109.1 . .
C17 C18 H18B 109.1 . .
C19 C18 H18B 109.1 . .
H18A C18 H18B 107.8 . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C21 C20 C20 108(6) 2_656 2_656
C21 C20 O6 23(5) 2_656 .
C20 C20 O6 98.6(18) 2_656 .
C21 C20 C21 125(5) 2_656 .
C20 C20 C21 17.6(12) 2_656 .
O6 C20 C21 114.9(14) . .
C21 C20 H20A 85.9 2_656 .
C20 C20 H20A 110.2 2_656 .
O6 C20 H20A 108.5 . .
C21 C20 H20A 108.6 . .
C21 C20 H20B 120.8 2_656 .
C20 C20 H20B 118.2 2_656 .
O6 C20 H20B 111.5 . .
C21 C20 H20B 104.0 . .
H20A C20 H20B 109.1 . .
C20 C21 O6 147(8) 2_656 2_656
C20 C21 C20 55(5) 2_656 .
O6 C21 C20 109(2) 2_656 .
C20 C21 C21 42(4) 2_656 2_656
O6 C21 C21 119(3) 2_656 2_656
C20 C21 C21 12.4(12) . 2_656
C20 C21 H21A 157.6 2_656 .
O6 C21 H21A 12.3 2_656 .
C20 C21 H21A 119.0 . .
C21 C21 H21A 130.0 2_656 .
C20 C21 H21B 57.3 2_656 .
O6 C21 H21B 107.3 2_656 .
C20 C21 H21B 102.2 . .
C21 C21 H21B 91.9 2_656 .
H21A C21 H21B 109.5 . .
C20 C21 H21C 92.6 2_656 .
O6 C21 H21C 120.8 2_656 .
C20 C21 H21C 106.8 . .
C21 C21 H21C 104.5 2_656 .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 O3 2.040(3) .
Sn1 O2 2.088(3) .
Sn1 C16 2.126(4) .
Sn1 N2 2.171(4) .
Sn1 O5 2.302(3) .
Sn1 Cl1 2.4403(13) .
N1 C7 1.325(6) .
N1 N2 1.404(5) .
N2 C8 1.297(6) .
O1 C1 1.371(6) .
O1 H1 0.8200 .
O2 C7 1.289(5) .
O3 C10 1.330(5) .
O4 C11 1.374(6) .
O4 C15 1.424(6) .
O5 H5C 0.8500 .
O5 H5D 0.8500 .
O6 C21 0.98(2) 2_656
O6 C20 1.401(9) .
O6 H6 0.8200 .
C1 C2 1.390(7) .
C1 C6 1.398(7) .
C2 C3 1.375(9) .
C2 H2 0.9300 .
C3 C4 1.376(9) .
C3 H3 0.9300 .
C4 C5 1.379(8) .
C4 H4 0.9300 .
C5 C6 1.403(7) .
C5 H5 0.9300 .
C6 C7 1.477(6) .
C8 C9 1.439(6) .
C8 H8 0.9300 .
C9 C10 1.411(6) .
C9 C14 1.426(7) .
C10 C11 1.416(6) .
C11 C12 1.381(7) .
C12 C13 1.388(8) .
C12 H12 0.9300 .
C13 C14 1.369(7) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 C17 1.517(7) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C18 1.522(7) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 C19 1.531(8) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 C21 0.48(2) 2_656
C20 C20 1.29(4) 2_656
C20 C21 1.504(19) .
C20 H20A 0.9600 .
C20 H20B 0.9599 .
C21 C20 0.48(2) 2_656
C21 O6 0.98(2) 2_656
C21 C21 1.82(4) 2_656
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
