#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/29/2232935.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_2232935
loop_
_publ_author_name
'Ru, Jing'
'Zhang, Rufen'
_publ_section_title
;
 catena-Poly[[triphenyltin(IV)]-μ-3-methylphenylseleninato-κ²O:O']
;
_journal_coeditor_code           RZ2663
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1809
_journal_paper_doi               10.1107/S1600536811049245
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Sn (C6 H5)3 (C7 H7 O2 Se)]'
_chemical_formula_moiety         'C25 H22 O2 Se Sn'
_chemical_formula_sum            'C25 H22 O2 Se Sn'
_chemical_formula_weight         552.08
_chemical_name_systematic
;
catena-Poly[[triphenyltin(IV)]-μ-3-methylphenylseleninato-
κ²O:O']
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.3240(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3293(11)
_cell_length_b                   14.3519(16)
_cell_length_c                   12.2865(13)
_cell_measurement_reflns_used    3292
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.961
_cell_measurement_theta_min      2.666
_cell_volume                     2167.9(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART 1000 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  0.0607
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10632
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    2.876
_exptl_absorpt_correction_T_max  0.7619
_exptl_absorpt_correction_T_min  0.4326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.109
_refine_diff_density_min         -0.707
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3821
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0376
_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)+(0.0361P)²+1.7781P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0966
_reflns_number_gt                2802
_reflns_number_total             3821
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rz2663.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232935
_cod_database_fobs_code          2232935
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_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_symmetry_multiplicity
Sn Sn1 0.70340(3) 0.19810(3) 0.84922(3) 0.02761(13) Uani d . 1 1
Se Se1 0.77442(5) 0.15274(4) 0.58249(4) 0.03037(17) Uani d . 1 1
O O1 0.7026(3) 0.2382(3) 0.5185(3) 0.0369(10) Uani d . 1 1
O O2 0.7000(3) 0.1284(3) 0.6898(3) 0.0358(10) Uani d . 1 1
C C1 0.7357(5) 0.0477(4) 0.4897(4) 0.0301(13) Uani d . 1 1
C C2 0.8174(5) -0.0095(4) 0.4585(5) 0.0391(15) Uani d . 1 1
H H2 0.8887 0.0016 0.4855 0.047 Uiso calc R 1 1
C C3 0.7952(6) -0.0832(5) 0.3876(5) 0.0516(18) Uani d . 1 1
C C4 0.6892(6) -0.0984(5) 0.3507(5) 0.0537(19) Uani d . 1 1
H H4 0.6725 -0.1482 0.3041 0.064 Uiso calc R 1 1
C C5 0.6067(6) -0.0415(5) 0.3812(5) 0.0542(18) Uani d . 1 1
H H5 0.5354 -0.0530 0.3545 0.065 Uiso calc R 1 1
C C6 0.6288(5) 0.0312(4) 0.4498(5) 0.0382(15) Uani d . 1 1
H H6 0.5731 0.0697 0.4699 0.046 Uiso calc R 1 1
C C7 0.8869(7) -0.1441(6) 0.3487(7) 0.089(3) Uani d . 1 1
H H7A 0.8624 -0.2075 0.3418 0.133 Uiso calc R 1 1
H H7B 0.9488 -0.1409 0.4008 0.133 Uiso calc R 1 1
H H7C 0.9068 -0.1220 0.2792 0.133 Uiso calc R 1 1
C C8 0.5467(4) 0.2559(4) 0.8132(4) 0.0289(12) Uani d . 1 1
C C9 0.5205(5) 0.2946(5) 0.7122(5) 0.0475(17) Uani d . 1 1
H H9 0.5676 0.2878 0.6570 0.057 Uiso calc R 1 1
C C10 0.4236(6) 0.3440(6) 0.6922(6) 0.066(2) Uani d . 1 1
H H10 0.4070 0.3706 0.6239 0.080 Uiso calc R 1 1
C C11 0.3525(6) 0.3539(5) 0.7720(7) 0.061(2) Uani d . 1 1
H H11 0.2886 0.3878 0.7586 0.073 Uiso calc R 1 1
C C12 0.3767(5) 0.3133(5) 0.8715(6) 0.0499(18) Uani d . 1 1
H H12 0.3278 0.3180 0.9253 0.060 Uiso calc R 1 1
C C13 0.4728(5) 0.2655(4) 0.8929(5) 0.0394(15) Uani d . 1 1
H H13 0.4887 0.2392 0.9614 0.047 Uiso calc R 1 1
C C14 0.8439(5) 0.2784(4) 0.8187(4) 0.0299(13) Uani d . 1 1
C C15 0.8425(5) 0.3467(4) 0.7412(5) 0.0439(16) Uani d . 1 1
H H15 0.7786 0.3574 0.6977 0.053 Uiso calc R 1 1
C C16 0.9327(6) 0.4001(5) 0.7254(6) 0.0566(19) Uani d . 1 1
H H16 0.9288 0.4471 0.6731 0.068 Uiso calc R 1 1
C C17 1.0270(6) 0.3841(5) 0.7861(6) 0.058(2) Uani d . 1 1
H H17 1.0883 0.4196 0.7750 0.070 Uiso calc R 1 1
C C18 1.0322(5) 0.3148(5) 0.8646(6) 0.0540(19) Uani d . 1 1
H H18 1.0969 0.3039 0.9066 0.065 Uiso calc R 1 1
C C19 0.9419(5) 0.2624(4) 0.8804(5) 0.0394(15) Uani d . 1 1
H H19 0.9460 0.2155 0.9329 0.047 Uiso calc R 1 1
C C20 0.7300(5) 0.0694(4) 0.9337(4) 0.0312(13) Uani d . 1 1
C C21 0.6583(5) 0.0405(4) 1.0097(5) 0.0430(16) Uani d . 1 1
H H21 0.5969 0.0757 1.0214 0.052 Uiso calc R 1 1
C C22 0.6796(7) -0.0412(5) 1.0677(5) 0.057(2) Uani d . 1 1
H H22 0.6319 -0.0607 1.1182 0.069 Uiso calc R 1 1
C C23 0.7689(8) -0.0929(5) 1.0516(6) 0.066(2) Uani d . 1 1
H H23 0.7818 -0.1477 1.0908 0.079 Uiso calc R 1 1
C C24 0.8394(7) -0.0651(5) 0.9787(7) 0.065(2) Uani d . 1 1
H H24 0.9013 -0.1003 0.9690 0.077 Uiso calc R 1 1
C C25 0.8198(5) 0.0154(4) 0.9186(5) 0.0472(17) Uani d . 1 1
H H25 0.8678 0.0332 0.8675 0.057 Uiso calc R 1 1
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_site_symmetry_3
_geom_angle
C8 Sn1 C20 . 123.1(2)
C8 Sn1 C14 . 119.4(2)
C20 Sn1 C14 . 117.1(2)
C8 Sn1 O2 . 92.10(18)
C20 Sn1 O2 . 91.81(17)
C14 Sn1 O2 . 92.88(17)
C8 Sn1 O1 4_566 88.08(18)
C20 Sn1 O1 4_566 85.07(17)
C14 Sn1 O1 4_566 90.18(17)
O2 Sn1 O1 4_566 176.38(13)
O1 Se1 O2 . 102.58(19)
O1 Se1 C1 . 101.3(2)
O2 Se1 C1 . 100.0(2)
Se1 O1 Sn1 4_565 133.3(2)
Se1 O2 Sn1 . 128.6(2)
C2 C1 C6 . 119.6(5)
C2 C1 Se1 . 118.5(5)
C6 C1 Se1 . 121.8(4)
C1 C2 C3 . 121.1(6)
C1 C2 H2 . 119.4
C3 C2 H2 . 119.4
C4 C3 C2 . 117.9(6)
C4 C3 C7 . 120.9(7)
C2 C3 C7 . 121.1(7)
C3 C4 C5 . 121.5(7)
C3 C4 H4 . 119.3
C5 C4 H4 . 119.3
C6 C5 C4 . 120.4(7)
C6 C5 H5 . 119.8
C4 C5 H5 . 119.8
C5 C6 C1 . 119.4(6)
C5 C6 H6 . 120.3
C1 C6 H6 . 120.3
C3 C7 H7A . 109.5
C3 C7 H7B . 109.5
H7A C7 H7B . 109.5
C3 C7 H7C . 109.5
H7A C7 H7C . 109.5
H7B C7 H7C . 109.5
C9 C8 C13 . 118.2(5)
C9 C8 Sn1 . 119.6(4)
C13 C8 Sn1 . 121.7(4)
C8 C9 C10 . 120.2(6)
C8 C9 H9 . 119.9
C10 C9 H9 . 119.9
C11 C10 C9 . 120.8(7)
C11 C10 H10 . 119.6
C9 C10 H10 . 119.6
C12 C11 C10 . 119.2(6)
C12 C11 H11 . 120.4
C10 C11 H11 . 120.4
C11 C12 C13 . 120.6(6)
C11 C12 H12 . 119.7
C13 C12 H12 . 119.7
C12 C13 C8 . 120.9(6)
C12 C13 H13 . 119.5
C8 C13 H13 . 119.5
C15 C14 C19 . 117.5(5)
C15 C14 Sn1 . 122.8(4)
C19 C14 Sn1 . 119.8(4)
C14 C15 C16 . 122.0(6)
C14 C15 H15 . 119.0
C16 C15 H15 . 119.0
C17 C16 C15 . 119.8(7)
C17 C16 H16 . 120.1
C15 C16 H16 . 120.1
C16 C17 C18 . 119.9(6)
C16 C17 H17 . 120.0
C18 C17 H17 . 120.0
C19 C18 C17 . 120.0(6)
C19 C18 H18 . 120.0
C17 C18 H18 . 120.0
C18 C19 C14 . 120.8(6)
C18 C19 H19 . 119.6
C14 C19 H19 . 119.6
C25 C20 C21 . 118.7(6)
C25 C20 Sn1 . 121.2(4)
C21 C20 Sn1 . 120.1(4)
C22 C21 C20 . 119.3(6)
C22 C21 H21 . 120.3
C20 C21 H21 . 120.3
C23 C22 C21 . 120.9(7)
C23 C22 H22 . 119.5
C21 C22 H22 . 119.5
C22 C23 C24 . 120.2(7)
C22 C23 H23 . 119.9
C24 C23 H23 . 119.9
C23 C24 C25 . 120.3(7)
C23 C24 H24 . 119.9
C25 C24 H24 . 119.9
C20 C25 C24 . 120.6(7)
C20 C25 H25 . 119.7
C24 C25 H25 . 119.7
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Sn1 C8 . 2.119(5)
Sn1 C20 . 2.132(5)
Sn1 C14 . 2.136(5)
Sn1 O2 . 2.197(4)
Sn1 O1 4_566 2.273(4)
Se1 O1 . 1.674(4)
Se1 O2 . 1.698(3)
Se1 C1 . 1.928(5)
O1 Sn1 4_565 2.273(4)
C1 C2 . 1.376(7)
C1 C6 . 1.391(8)
C2 C3 . 1.384(9)
C2 H2 . 0.9300
C3 C4 . 1.368(10)
C3 C7 . 1.533(9)
C4 C5 . 1.378(9)
C4 H4 . 0.9300
C5 C6 . 1.356(9)
C5 H5 . 0.9300
C6 H6 . 0.9300
C7 H7A . 0.9600
C7 H7B . 0.9600
C7 H7C . 0.9600
C8 C9 . 1.376(8)
C8 C13 . 1.393(8)
C9 C10 . 1.395(9)
C9 H9 . 0.9300
C10 C11 . 1.371(10)
C10 H10 . 0.9300
C11 C12 . 1.367(10)
C11 H11 . 0.9300
C12 C13 . 1.378(9)
C12 H12 . 0.9300
C13 H13 . 0.9300
C14 C15 . 1.367(8)
C14 C19 . 1.397(8)
C15 C16 . 1.376(9)
C15 H15 . 0.9300
C16 C17 . 1.354(10)
C16 H16 . 0.9300
C17 C18 . 1.383(10)
C17 H17 . 0.9300
C18 C19 . 1.369(9)
C18 H18 . 0.9300
C19 H19 . 0.9300
C20 C25 . 1.376(8)
C20 C21 . 1.396(8)
C21 C22 . 1.386(9)
C21 H21 . 0.9300
C22 C23 . 1.354(10)
C22 H22 . 0.9300
C23 C24 . 1.356(10)
C23 H23 . 0.9300
C24 C25 . 1.382(9)
C24 H24 . 0.9300
C25 H25 . 0.9300
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
C9 H9 O1 0.93 2.57 3.487(7) 169.3
