#------------------------------------------------------------------------------
#$Date: 2016-03-12 09:33:53 +0200 (Sat, 12 Mar 2016) $
#$Revision: 178167 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/46/7224601.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_7224601
loop_
_publ_author_name
'Li, Qianli'
'Cheng, Shuang'
'Zhang, Rufen'
'Shi, Yang'
'ma, chunlin'
_publ_section_title
;
 Novel organotin complexes derive from 2, 2´-selenodiacetic
 acid： synthesis, and biological evaluation
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA01948J
_journal_year                    2016
_chemical_formula_sum            'C10 H22 O4 Se Sn2'
_chemical_formula_weight         522.62
_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_creation_method           SHELXL-97
_audit_update_record
;
2016-01-02 deposited with the CCDC.
2016-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                99.026(2)
_cell_angle_beta                 100.060(2)
_cell_angle_gamma                111.211(3)
_cell_formula_units_Z            2
_cell_length_a                   8.2944(6)
_cell_length_b                   10.0429(7)
_cell_length_c                   11.4961(9)
_cell_measurement_reflns_used    1967
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.578
_cell_measurement_theta_min      2.747
_cell_volume                     853.38(11)
_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 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0521
_diffrn_reflns_av_sigmaI/netI    0.0619
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4347
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    5.060
_exptl_absorpt_correction_T_max  0.6316
_exptl_absorpt_correction_T_min  0.2368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.034
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.523
_refine_diff_density_min         -1.195
_refine_diff_density_rms         0.328
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2960
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0826
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0878P)²+50.8583P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2723
_refine_ls_wR_factor_ref         0.2780
_reflns_number_gt                2250
_reflns_number_total             2960
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra01948j2.cif
_cod_data_source_block           141227e
_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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7224601
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 0.3124(2) 0.60444(16) 0.26078(15) 0.0408(5) Uani 1 1 d .
Sn2 Sn 0.8906(2) 0.03940(16) 0.20958(14) 0.0397(5) Uani 1 1 d .
Se1 Se 0.6212(3) 0.2721(2) 0.3210(2) 0.0452(6) Uani 1 1 d .
O1 O 0.230(2) 0.3426(16) 0.2295(17) 0.055(4) Uani 1 1 d .
O2 O 0.1614(19) 0.1034(15) 0.1830(17) 0.052(4) Uani 1 1 d .
O3 O 0.582(2) -0.0631(17) 0.2293(17) 0.054(4) Uani 1 1 d .
O4 O 0.350(2) -0.1652(16) 0.3050(17) 0.052(4) Uani 1 1 d .
C1 C 0.448(3) 0.253(3) 0.175(2) 0.046(5) Uani 1 1 d .
H1A H 0.4940 0.3391 0.1427 0.056 Uiso 1 1 calc R
H1B H 0.4320 0.1677 0.1137 0.056 Uiso 1 1 calc R
C2 C 0.271(3) 0.237(2) 0.1976(19) 0.037(5) Uani 1 1 d .
C3 C 0.495(3) 0.093(2) 0.365(2) 0.047(6) Uani 1 1 d .
H3A H 0.5507 0.1034 0.4496 0.056 Uiso 1 1 calc R
H3B H 0.3742 0.0849 0.3615 0.056 Uiso 1 1 calc R
C4 C 0.481(3) -0.055(2) 0.292(2) 0.040(5) Uani 1 1 d .
C5 C 0.291(5) 0.578(3) 0.070(2) 0.080(10) Uani 1 1 d .
H5A H 0.1719 0.5618 0.0289 0.121 Uiso 1 1 calc R
H5B H 0.3160 0.4946 0.0398 0.121 Uiso 1 1 calc R
H5C H 0.3749 0.6647 0.0556 0.121 Uiso 1 1 calc R
C6 C 0.557(3) 0.641(3) 0.382(3) 0.056(6) Uani 1 1 d .
H6A H 0.5437 0.6501 0.4637 0.084 Uiso 1 1 calc R
H6B H 0.6493 0.7295 0.3766 0.084 Uiso 1 1 calc R
H6C H 0.5894 0.5592 0.3603 0.084 Uiso 1 1 calc R
C7 C 0.075(4) 0.555(3) 0.325(3) 0.068(8) Uani 1 1 d .
H7A H -0.0234 0.5414 0.2601 0.103 Uiso 1 1 calc R
H7B H 0.0922 0.6355 0.3905 0.103 Uiso 1 1 calc R
H7C H 0.0508 0.4672 0.3542 0.103 Uiso 1 1 calc R
C8 C 0.806(4) 0.136(3) 0.073(2) 0.052(6) Uani 1 1 d .
H8A H 0.7734 0.0706 -0.0054 0.079 Uiso 1 1 calc R
H8B H 0.9008 0.2274 0.0759 0.079 Uiso 1 1 calc R
H8C H 0.7038 0.1546 0.0869 0.079 Uiso 1 1 calc R
C9 C 0.976(3) 0.135(3) 0.398(2) 0.054(6) Uani 1 1 d .
H9A H 1.0070 0.0688 0.4401 0.080 Uiso 1 1 calc R
H9B H 0.8812 0.1531 0.4252 0.080 Uiso 1 1 calc R
H9C H 1.0783 0.2258 0.4143 0.080 Uiso 1 1 calc R
C10 C 0.859(4) -0.184(3) 0.158(3) 0.062(7) Uani 1 1 d .
H10A H 0.8196 -0.2183 0.0712 0.093 Uiso 1 1 calc R
H10B H 0.7711 -0.2441 0.1940 0.093 Uiso 1 1 calc R
H10C H 0.9706 -0.1912 0.1864 0.093 Uiso 1 1 calc R
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'
Se Se -0.0929 2.2259 '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
C6 Sn1 C5 120.3(13) . .
C6 Sn1 C7 119.5(12) . .
C5 Sn1 C7 119.3(14) . .
C6 Sn1 O4 94.2(8) . 1_565
C5 Sn1 O4 98.1(10) . 1_565
C7 Sn1 O4 87.3(9) . 1_565
C6 Sn1 O1 89.3(8) . .
C5 Sn1 O1 87.9(10) . .
C7 Sn1 O1 83.1(9) . .
O4 Sn1 O1 170.3(6) 1_565 .
C9 Sn2 C8 125.7(10) . .
C9 Sn2 C10 115.3(11) . .
C8 Sn2 C10 118.5(11) . .
C9 Sn2 O2 94.8(8) . 1_655
C8 Sn2 O2 94.0(9) . 1_655
C10 Sn2 O2 87.6(8) . 1_655
C9 Sn2 O3 88.9(8) . .
C8 Sn2 O3 88.6(9) . .
C10 Sn2 O3 85.5(8) . .
O2 Sn2 O3 173.1(5) 1_655 .
C3 Se1 C1 100.0(11) . .
C2 O1 Sn1 146.7(14) . .
C2 O2 Sn2 124.1(13) . 1_455
C4 O3 Sn2 145.4(16) . .
C4 O4 Sn1 126.3(13) . 1_545
C2 C1 Se1 112.6(15) . .
C2 C1 H1A 109.1 . .
Se1 C1 H1A 109.1 . .
C2 C1 H1B 109.1 . .
Se1 C1 H1B 109.1 . .
H1A C1 H1B 107.8 . .
O1 C2 O2 121.6(19) . .
O1 C2 C1 124.0(19) . .
O2 C2 C1 114.3(19) . .
C4 C3 Se1 119.8(15) . .
C4 C3 H3A 107.4 . .
Se1 C3 H3A 107.4 . .
C4 C3 H3B 107.4 . .
Se1 C3 H3B 107.4 . .
H3A C3 H3B 106.9 . .
O3 C4 O4 125.4(19) . .
O3 C4 C3 122.5(19) . .
O4 C4 C3 112.0(18) . .
Sn1 C5 H5A 109.5 . .
Sn1 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
Sn1 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
Sn1 C6 H6A 109.5 . .
Sn1 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
Sn1 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
Sn1 C7 H7A 109.5 . .
Sn1 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
Sn1 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
Sn2 C8 H8A 109.5 . .
Sn2 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
Sn2 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
Sn2 C9 H9A 109.5 . .
Sn2 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
Sn2 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
Sn2 C10 H10A 109.5 . .
Sn2 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
Sn2 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 C6 2.12(2) .
Sn1 C5 2.13(3) .
Sn1 C7 2.14(2) .
Sn1 O4 2.181(14) 1_565
Sn1 O1 2.414(14) .
Sn2 C9 2.10(3) .
Sn2 C8 2.12(2) .
Sn2 C10 2.14(2) .
Sn2 O2 2.193(14) 1_655
Sn2 O3 2.459(15) .
Se1 C3 1.93(2) .
Se1 C1 1.95(2) .
O1 C2 1.25(3) .
O2 C2 1.28(2) .
O2 Sn2 2.193(14) 1_455
O3 C4 1.21(3) .
O4 C4 1.29(3) .
O4 Sn1 2.181(14) 1_545
C1 C2 1.49(3) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C3 C4 1.54(3) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
