#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/27/2222788.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_2222788
loop_
_publ_author_name
'Wang, Qibao'
_publ_section_title
;
 Benzylchloridobis(quinolin-8-olato)tin(IV)
;
_journal_coeditor_code           LH2848
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m905
_journal_paper_doi               10.1107/S1600536809025902
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Sn (C7 H7) (C9 H6 N O)2 Cl]'
_chemical_formula_moiety         'C25 H19 Cl N2 O2 Sn'
_chemical_formula_sum            'C25 H19 Cl N2 O2 Sn'
_chemical_formula_weight         533.56
_chemical_name_systematic
;
Benzylchloridobis(quinolin-8-olato)tin(IV)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.296(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6283(14)
_cell_length_b                   10.6290(14)
_cell_length_c                   17.948(2)
_cell_measurement_reflns_used    3464
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.10
_cell_measurement_theta_min      2.23
_cell_volume                     2212.1(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'φ and ω'
_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  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14242
_diffrn_reflns_theta_full        28.44
_diffrn_reflns_theta_max         28.44
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.300
_exptl_absorpt_correction_T_max  0.8596
_exptl_absorpt_correction_T_min  0.7810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.393
_refine_ls_extinction_coef       0.00054(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         5410
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0307P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0764
_reflns_number_gt                3930
_reflns_number_total             5410
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh2848.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2222788
_cod_database_fobs_code          2222788
loop_
_symmetry_equiv_pos_as_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_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_disorder_assembly
_atom_site_disorder_group
Sn Sn1 0.695432(15) 0.868135(18) 0.124643(11) 0.03912(8) Uani d . 1 . .
Cl Cl1 0.65912(7) 1.09309(8) 0.12976(5) 0.0555(2) Uani d . 1 . .
N N1 0.69034(19) 0.6613(2) 0.09745(13) 0.0384(5) Uani d . 1 . .
N N2 0.50410(19) 0.8508(2) 0.12869(13) 0.0376(5) Uani d . 1 . .
O O1 0.66194(18) 0.86474(18) 0.00990(11) 0.0476(5) Uani d . 1 . .
O O2 0.67424(16) 0.8119(2) 0.23340(10) 0.0457(5) Uani d . 1 . .
C C1 0.7089(2) 0.5632(3) 0.14258(17) 0.0436(7) Uani d . 1 . .
H H1 0.7284 0.5771 0.1931 0.052 Uiso calc R 1 . .
C C2 0.7000(2) 0.4408(3) 0.11637(18) 0.0529(8) Uani d . 1 . .
H H2 0.7139 0.3734 0.1489 0.064 Uiso calc R 1 . .
C C3 0.6711(3) 0.4201(3) 0.04313(19) 0.0544(8) Uani d . 1 . .
H H3 0.6646 0.3378 0.0256 0.065 Uiso calc R 1 . .
C C4 0.6504(2) 0.5201(3) -0.00712(17) 0.0441(7) Uani d . 1 . .
C C5 0.6201(3) 0.5090(4) -0.08445(19) 0.0595(9) Uani d . 1 . .
H H5 0.6123 0.4300 -0.1066 0.071 Uiso calc R 1 . .
C C6 0.6023(3) 0.6147(4) -0.12630(19) 0.0626(10) Uani d . 1 . .
H H6 0.5814 0.6065 -0.1771 0.075 Uiso calc R 1 . .
C C7 0.6145(3) 0.7350(4) -0.09581(17) 0.0537(8) Uani d . 1 . .
H H7 0.6003 0.8048 -0.1264 0.064 Uiso calc R 1 . .
C C8 0.6468(2) 0.7521(3) -0.02160(16) 0.0419(7) Uani d . 1 . .
C C9 0.6630(2) 0.6424(3) 0.02335(15) 0.0374(6) Uani d . 1 . .
C C10 0.4226(2) 0.8810(3) 0.07682(17) 0.0454(7) Uani d . 1 . .
H H10 0.4433 0.9129 0.0315 0.055 Uiso calc R 1 . .
C C11 0.3059(3) 0.8664(3) 0.0881(2) 0.0553(9) Uani d . 1 . .
H H11 0.2498 0.8914 0.0515 0.066 Uiso calc R 1 . .
C C12 0.2751(3) 0.8152(3) 0.1531(2) 0.0587(9) Uani d . 1 . .
H H12 0.1975 0.8036 0.1606 0.070 Uiso calc R 1 . .
C C13 0.3607(2) 0.7794(3) 0.20950(18) 0.0479(7) Uani d . 1 . .
C C14 0.3386(3) 0.7245(4) 0.2775(2) 0.0685(10) Uani d . 1 . .
H H14 0.2634 0.7056 0.2879 0.082 Uiso calc R 1 . .
C C15 0.4281(4) 0.6989(4) 0.3284(2) 0.0752(11) Uani d . 1 . .
H H15 0.4126 0.6614 0.3734 0.090 Uiso calc R 1 . .
C C16 0.5433(3) 0.7270(3) 0.31570(18) 0.0595(9) Uani d . 1 . .
H H16 0.6021 0.7095 0.3522 0.071 Uiso calc R 1 . .
C C17 0.5684(2) 0.7800(3) 0.24933(16) 0.0428(7) Uani d . 1 . .
C C18 0.4754(2) 0.8027(3) 0.19468(16) 0.0388(6) Uani d . 1 . .
C C19 0.8792(2) 0.8914(3) 0.1398(2) 0.0616(10) Uani d . 1 . .
H H19A 0.9022 0.9534 0.1042 0.074 Uiso calc R 1 . .
H H19B 0.8983 0.9249 0.1894 0.074 Uiso calc R 1 . .
C C20 0.9480(2) 0.7754(3) 0.13088(17) 0.0453(7) Uani d U 1 . .
C C21 0.9725(3) 0.6970(4) 0.1901(2) 0.0668(10) Uani d U 1 . .
H H21 0.9468 0.7171 0.2364 0.080 Uiso calc R 1 . .
C C22 1.0347(4) 0.5888(5) 0.1821(4) 0.115(2) Uani d U 1 . .
H H22 1.0519 0.5367 0.2231 0.138 Uiso calc R 1 . .
C C23 1.0711(5) 0.5578(6) 0.1143(5) 0.141(3) Uani d U 1 . .
H H23 1.1122 0.4838 0.1086 0.170 Uiso calc R 1 . .
C C24 1.0482(4) 0.6336(6) 0.0557(4) 0.118(2) Uani d U 1 . .
H H24 1.0742 0.6126 0.0096 0.142 Uiso calc R 1 . .
C C25 0.9858(3) 0.7432(4) 0.0632(2) 0.0732(11) Uani d U 1 . .
H H25 0.9697 0.7951 0.0221 0.088 Uiso calc R 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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Sn1 O2 . . 154.94(8) y
O1 Sn1 C19 . . 103.86(12) y
O2 Sn1 C19 . . 95.81(12) y
O1 Sn1 N2 . . 85.26(8) y
O2 Sn1 N2 . . 75.96(8) y
C19 Sn1 N2 . . 170.69(12) y
O1 Sn1 N1 . . 76.53(8) y
O2 Sn1 N1 . . 85.38(8) y
C19 Sn1 N1 . . 98.59(11) y
N2 Sn1 N1 . . 85.23(8) y
O1 Sn1 Cl1 . . 91.98(6) y
O2 Sn1 Cl1 . . 102.40(6) y
C19 Sn1 Cl1 . . 93.21(9) y
N2 Sn1 Cl1 . . 84.48(6) y
N1 Sn1 Cl1 . . 165.16(6) y
C1 N1 C9 . . 119.8(3) ?
C1 N1 Sn1 . . 129.3(2) ?
C9 N1 Sn1 . . 110.89(18) ?
C10 N2 C18 . . 119.9(2) ?
C10 N2 Sn1 . . 128.4(2) ?
C18 N2 Sn1 . . 111.70(17) ?
C8 O1 Sn1 . . 116.63(18) ?
C17 O2 Sn1 . . 116.97(17) ?
N1 C1 C2 . . 121.7(3) ?
N1 C1 H1 . . 119.1 ?
C2 C1 H1 . . 119.1 ?
C3 C2 C1 . . 119.4(3) ?
C3 C2 H2 . . 120.3 ?
C1 C2 H2 . . 120.3 ?
C2 C3 C4 . . 121.4(3) ?
C2 C3 H3 . . 119.3 ?
C4 C3 H3 . . 119.3 ?
C3 C4 C5 . . 125.9(3) ?
C3 C4 C9 . . 116.1(3) ?
C5 C4 C9 . . 117.9(3) ?
C6 C5 C4 . . 119.4(3) ?
C6 C5 H5 . . 120.3 ?
C4 C5 H5 . . 120.3 ?
C5 C6 C7 . . 122.3(3) ?
C5 C6 H6 . . 118.8 ?
C7 C6 H6 . . 118.8 ?
C8 C7 C6 . . 121.1(3) ?
C8 C7 H7 . . 119.5 ?
C6 C7 H7 . . 119.5 ?
O1 C8 C7 . . 123.5(3) ?
O1 C8 C9 . . 119.3(3) ?
C7 C8 C9 . . 117.3(3) ?
N1 C9 C4 . . 121.6(3) ?
N1 C9 C8 . . 116.4(3) ?
C4 C9 C8 . . 121.9(3) ?
N2 C10 C11 . . 121.7(3) ?
N2 C10 H10 . . 119.1 ?
C11 C10 H10 . . 119.1 ?
C12 C11 C10 . . 119.4(3) ?
C12 C11 H11 . . 120.3 ?
C10 C11 H11 . . 120.3 ?
C11 C12 C13 . . 120.3(3) ?
C11 C12 H12 . . 119.9 ?
C13 C12 H12 . . 119.9 ?
C14 C13 C18 . . 118.7(3) ?
C14 C13 C12 . . 124.9(3) ?
C18 C13 C12 . . 116.4(3) ?
C15 C14 C13 . . 119.4(3) ?
C15 C14 H14 . . 120.3 ?
C13 C14 H14 . . 120.3 ?
C14 C15 C16 . . 122.6(3) ?
C14 C15 H15 . . 118.7 ?
C16 C15 H15 . . 118.7 ?
C17 C16 C15 . . 119.7(3) ?
C17 C16 H16 . . 120.1 ?
C15 C16 H16 . . 120.1 ?
O2 C17 C16 . . 123.6(3) ?
O2 C17 C18 . . 118.4(3) ?
C16 C17 C18 . . 117.9(3) ?
N2 C18 C13 . . 122.2(3) ?
N2 C18 C17 . . 116.2(2) ?
C13 C18 C17 . . 121.6(3) ?
C20 C19 Sn1 . . 115.5(2) ?
C20 C19 H19A . . 108.4 ?
Sn1 C19 H19A . . 108.4 ?
C20 C19 H19B . . 108.4 ?
Sn1 C19 H19B . . 108.4 ?
H19A C19 H19B . . 107.5 ?
C21 C20 C25 . . 118.5(4) ?
C21 C20 C19 . . 120.4(3) ?
C25 C20 C19 . . 121.1(3) ?
C20 C21 C22 . . 120.8(4) ?
C20 C21 H21 . . 119.6 ?
C22 C21 H21 . . 119.6 ?
C23 C22 C21 . . 119.9(6) ?
C23 C22 H22 . . 120.0 ?
C21 C22 H22 . . 120.0 ?
C24 C23 C22 . . 120.1(6) ?
C24 C23 H23 . . 120.0 ?
C22 C23 H23 . . 120.0 ?
C23 C24 C25 . . 120.4(6) ?
C23 C24 H24 . . 119.8 ?
C25 C24 H24 . . 119.8 ?
C20 C25 C24 . . 120.2(5) ?
C20 C25 H25 . . 119.9 ?
C24 C25 H25 . . 119.9 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sn1 O1 . 2.067(2) y
Sn1 O2 . 2.074(2) y
Sn1 C19 . 2.148(3) y
Sn1 N2 . 2.239(2) y
Sn1 N1 . 2.252(2) y
Sn1 Cl1 . 2.4310(9) y
N1 C1 . 1.328(4) ?
N1 C9 . 1.359(3) ?
N2 C10 . 1.318(3) ?
N2 C18 . 1.355(3) ?
O1 C8 . 1.330(3) ?
O2 C17 . 1.328(3) ?
C1 C2 . 1.385(4) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.350(4) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.403(4) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.411(4) ?
C4 C9 . 1.414(4) ?
C5 C6 . 1.359(5) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.394(5) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.369(4) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.422(4) ?
C10 C11 . 1.395(4) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.359(5) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.418(4) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.393(4) ?
C13 C18 . 1.401(4) ?
C14 C15 . 1.360(5) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.408(5) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.369(4) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.425(4) ?
C19 C20 . 1.485(4) ?
C19 H19A . 0.9700 ?
C19 H19B . 0.9700 ?
C20 C21 . 1.364(4) ?
C20 C25 . 1.366(4) ?
C21 C22 . 1.371(6) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.359(8) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.335(9) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.384(7) ?
C24 H24 . 0.9300 ?
C25 H25 . 0.9300 ?
