#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/78/2207870.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_2207870
loop_
_publ_author_name
'Shao-Wen Chen'
'Han-Dong Yin'
'Da-Qi Wang'
_publ_section_title
;
 [2-Oxido-1-naphthaldehyde
 oxido(4-pyridyl)methylhydrazone]diphenyltin(IV)
;
_journal_coeditor_code           SG6041
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m28
_journal_page_last               m29
_journal_paper_doi               10.1107/S1600536805038523
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Sn (C6 H5)2 (C17 H11 N3 O2)]'
_chemical_formula_moiety         'C29 H21 N3 O2 Sn'
_chemical_formula_sum            'C29 H21 N3 O2 Sn'
_chemical_formula_weight         562.18
_chemical_name_systematic
;
[2-Oxido-1-naphthaldehyde oxido(4-pyridyl)methylhydrazone]diphenyltin(IV)
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.380(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.283(4)
_cell_length_b                   21.060(8)
_cell_length_c                   11.984(5)
_cell_measurement_reflns_used    4361
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.655
_cell_measurement_theta_min      2.429
_cell_volume                     2399.8(16)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_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  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12415
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.93
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.097
_exptl_absorpt_correction_T_max  0.6499
_exptl_absorpt_correction_T_min  0.6155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.43
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.480
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4205
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0326
_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)+(0.0299P)²+1.5741P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0828
_reflns_number_gt                3087
_reflns_number_total             4205
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sg6041.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_cell_volume        2399.9(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2207870
_cod_database_fobs_code          2207870
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_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_type_symbol
Sn1 0.51000(3) 0.107422(12) 0.72358(2) 0.04583(11) Uani d . 1 Sn
N1 0.9571(4) -0.15598(19) 0.9366(4) 0.0785(12) Uani d . 1 N
N2 0.5352(3) -0.03155(14) 0.6719(3) 0.0462(7) Uani d . 1 N
N3 0.4402(3) 0.01913(13) 0.6316(3) 0.0403(7) Uani d . 1 N
O1 0.6587(3) 0.03852(12) 0.8235(2) 0.0582(7) Uani d . 1 O
O2 0.3226(3) 0.13979(12) 0.5944(3) 0.0573(7) Uani d . 1 O
C1 0.7509(4) -0.06501(18) 0.8241(3) 0.0453(9) Uani d . 1 C
C2 0.8545(5) -0.0545(2) 0.9364(4) 0.0712(13) Uani d . 1 C
H2 0.8570 -0.0167 0.9774 0.085 Uiso calc R 1 H
C3 0.9543(6) -0.1010(3) 0.9868(5) 0.0922(18) Uani d . 1 C
H3 1.0245 -0.0928 1.0618 0.111 Uiso calc R 1 H
C4 0.8573(5) -0.1651(2) 0.8280(4) 0.0649(12) Uani d . 1 C
H4 0.8578 -0.2032 0.7889 0.078 Uiso calc R 1 H
C5 0.7536(4) -0.12192(18) 0.7698(4) 0.0522(10) Uani d . 1 C
H5 0.6857 -0.1313 0.6942 0.063 Uiso calc R 1 H
C6 0.6416(4) -0.01642(17) 0.7690(3) 0.0425(9) Uani d . 1 C
C7 0.3216(4) 0.00568(17) 0.5429(3) 0.0427(9) Uani d . 1 C
H7 0.3118 -0.0356 0.5133 0.051 Uiso calc R 1 H
C8 0.2062(4) 0.04712(17) 0.4868(3) 0.0397(8) Uani d . 1 C
C9 0.0781(4) 0.02110(18) 0.3961(3) 0.0443(9) Uani d . 1 C
C10 0.0618(4) -0.0425(2) 0.3597(4) 0.0564(11) Uani d . 1 C
H10 0.1361 -0.0706 0.3943 0.068 Uiso calc R 1 H
C11 -0.0617(5) -0.0644(2) 0.2738(4) 0.0678(12) Uani d . 1 C
H11 -0.0705 -0.1071 0.2520 0.081 Uiso calc R 1 H
C12 -0.1737(5) -0.0231(3) 0.2194(4) 0.0745(14) Uani d . 1 C
H12 -0.2564 -0.0378 0.1601 0.089 Uiso calc R 1 H
C13 -0.1620(4) 0.0379(2) 0.2527(4) 0.0678(13) Uani d . 1 C
H13 -0.2379 0.0650 0.2167 0.081 Uiso calc R 1 H
C14 -0.0374(4) 0.0622(2) 0.3411(3) 0.0506(10) Uani d . 1 C
C15 -0.0270(4) 0.1261(2) 0.3784(4) 0.0582(11) Uani d . 1 C
H15 -0.1041 0.1527 0.3433 0.070 Uiso calc R 1 H
C16 0.0905(4) 0.15009(19) 0.4627(4) 0.0520(10) Uani d . 1 C
H16 0.0929 0.1924 0.4854 0.062 Uiso calc R 1 H
C17 0.2109(4) 0.11126(17) 0.5174(3) 0.0440(9) Uani d . 1 C
C18 0.4683(4) 0.14178(18) 0.8722(4) 0.0513(10) Uani d . 1 C
C19 0.5447(6) 0.1243(3) 0.9875(4) 0.0889(17) Uani d . 1 C
H19 0.6150 0.0939 1.0031 0.107 Uiso calc R 1 H
C20 0.5189(8) 0.1513(3) 1.0820(5) 0.112(2) Uani d . 1 C
H20 0.5718 0.1384 1.1606 0.134 Uiso calc R 1 H
C21 0.4195(6) 0.1956(3) 1.0629(5) 0.0838(16) Uani d . 1 C
H21 0.4049 0.2141 1.1276 0.101 Uiso calc R 1 H
C22 0.3409(6) 0.2129(3) 0.9488(5) 0.0854(16) Uani d . 1 C
H22 0.2700 0.2429 0.9348 0.102 Uiso calc R 1 H
C23 0.3641(5) 0.1870(2) 0.8534(4) 0.0717(13) Uani d . 1 C
H23 0.3094 0.1997 0.7753 0.086 Uiso calc R 1 H
C24 0.6451(4) 0.15789(17) 0.6601(4) 0.0482(10) Uani d . 1 C
C25 0.6111(5) 0.1663(2) 0.5376(4) 0.0620(11) Uani d . 1 C
H25 0.5286 0.1489 0.4823 0.074 Uiso calc R 1 H
C26 0.6994(6) 0.2007(2) 0.4973(5) 0.0799(14) Uani d . 1 C
H26 0.6759 0.2063 0.4149 0.096 Uiso calc R 1 H
C27 0.8198(6) 0.2262(2) 0.5772(7) 0.0889(17) Uani d . 1 C
H27 0.8785 0.2494 0.5495 0.107 Uiso calc R 1 H
C28 0.8552(5) 0.2179(2) 0.6981(6) 0.0828(16) Uani d . 1 C
H28 0.9380 0.2353 0.7527 0.099 Uiso calc R 1 H
C29 0.7684(4) 0.1837(2) 0.7397(4) 0.0628(12) Uani d . 1 C
H29 0.7934 0.1780 0.8222 0.075 Uiso calc R 1 H
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'
N N 0.0061 0.0033 '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_publ_flag
O2 Sn1 C24 96.74(14) y
O2 Sn1 C18 95.03(14) y
C24 Sn1 C18 120.33(15) y
O2 Sn1 O1 155.90(10) ?
C24 Sn1 O1 96.68(13) ?
C18 Sn1 O1 95.33(14) ?
O2 Sn1 N3 82.36(10) ?
C24 Sn1 N3 112.95(13) ?
C18 Sn1 N3 126.55(13) ?
O1 Sn1 N3 74.00(10) ?
C3 N1 C4 115.7(4) ?
C6 N2 N3 111.2(3) ?
C7 N3 N2 115.3(3) ?
C7 N3 Sn1 129.2(2) ?
N2 N3 Sn1 115.5(2) ?
C6 O1 Sn1 113.2(2) ?
C17 O2 Sn1 133.6(2) ?
C5 C1 C2 117.2(3) ?
C5 C1 C6 122.9(3) ?
C2 C1 C6 119.9(4) ?
C1 C2 C3 118.8(4) ?
C1 C2 H2 120.6 ?
C3 C2 H2 120.6 ?
N1 C3 C2 124.7(5) ?
N1 C3 H3 117.7 ?
C2 C3 H3 117.7 ?
N1 C4 C5 124.3(4) ?
N1 C4 H4 117.9 ?
C5 C4 H4 117.9 ?
C1 C5 C4 119.4(4) ?
C1 C5 H5 120.3 ?
C4 C5 H5 120.3 ?
N2 C6 O1 124.9(3) ?
N2 C6 C1 118.0(3) ?
O1 C6 C1 117.1(3) ?
N3 C7 C8 127.2(3) ?
N3 C7 H7 116.4 ?
C8 C7 H7 116.4 ?
C17 C8 C7 122.1(3) ?
C17 C8 C9 119.4(3) ?
C7 C8 C9 118.5(3) ?
C10 C9 C14 117.5(4) ?
C10 C9 C8 124.0(3) ?
C14 C9 C8 118.5(4) ?
C11 C10 C9 121.4(4) ?
C11 C10 H10 119.3 ?
C9 C10 H10 119.3 ?
C10 C11 C12 120.3(5) ?
C10 C11 H11 119.8 ?
C12 C11 H11 119.8 ?
C13 C12 C11 119.8(4) ?
C13 C12 H12 120.1 ?
C11 C12 H12 120.1 ?
C12 C13 C14 121.7(4) ?
C12 C13 H13 119.1 ?
C14 C13 H13 119.1 ?
C15 C14 C13 121.5(4) ?
C15 C14 C9 119.2(4) ?
C13 C14 C9 119.3(4) ?
C16 C15 C14 122.4(4) ?
C16 C15 H15 118.8 ?
C14 C15 H15 118.8 ?
C15 C16 C17 120.5(4) ?
C15 C16 H16 119.8 ?
C17 C16 H16 119.8 ?
O2 C17 C8 124.1(3) ?
O2 C17 C16 115.9(3) ?
C8 C17 C16 120.0(3) ?
C19 C18 C23 117.6(4) ?
C19 C18 Sn1 122.8(3) ?
C23 C18 Sn1 119.4(3) ?
C18 C19 C20 120.5(5) ?
C18 C19 H19 119.7 ?
C20 C19 H19 119.7 ?
C21 C20 C19 121.3(5) ?
C21 C20 H20 119.4 ?
C19 C20 H20 119.4 ?
C20 C21 C22 119.2(5) ?
C20 C21 H21 120.4 ?
C22 C21 H21 120.4 ?
C21 C22 C23 120.8(5) ?
C21 C22 H22 119.6 ?
C23 C22 H22 119.6 ?
C22 C23 C18 120.6(5) ?
C22 C23 H23 119.7 ?
C18 C23 H23 119.7 ?
C29 C24 C25 118.6(4) ?
C29 C24 Sn1 120.6(3) ?
C25 C24 Sn1 120.8(3) ?
C24 C25 C26 120.1(4) ?
C24 C25 H25 119.9 ?
C26 C25 H25 119.9 ?
C27 C26 C25 120.3(5) ?
C27 C26 H26 119.8 ?
C25 C26 H26 119.8 ?
C26 C27 C28 120.1(5) ?
C26 C27 H27 119.9 ?
C28 C27 H27 119.9 ?
C27 C28 C29 120.2(5) ?
C27 C28 H28 119.9 ?
C29 C28 H28 119.9 ?
C24 C29 C28 120.5(5) ?
C24 C29 H29 119.7 ?
C28 C29 H29 119.7 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Sn1 O2 2.074(3) y
Sn1 C24 2.109(4) y
Sn1 C18 2.112(4) y
Sn1 O1 2.117(2) y
Sn1 N3 2.141(3) y
N1 C3 1.310(6) ?
N1 C4 1.329(5) ?
N2 C6 1.297(4) y
N2 N3 1.403(4) y
N3 C7 1.308(4) y
O1 C6 1.307(4) ?
O2 C17 1.313(4) ?
C1 C5 1.369(5) ?
C1 C2 1.380(5) ?
C1 C6 1.477(5) ?
C2 C3 1.381(6) ?
C2 H2 0.9300 ?
C3 H3 0.9300 ?
C4 C5 1.372(5) ?
C4 H4 0.9300 ?
C5 H5 0.9300 ?
C7 C8 1.419(5) ?
C7 H7 0.9300 ?
C8 C17 1.396(5) ?
C8 C9 1.459(5) ?
C9 C10 1.399(5) ?
C9 C14 1.414(5) ?
C10 C11 1.374(5) ?
C10 H10 0.9300 ?
C11 C12 1.392(6) ?
C11 H11 0.9300 ?
C12 C13 1.336(6) ?
C12 H12 0.9300 ?
C13 C14 1.411(6) ?
C13 H13 0.9300 ?
C14 C15 1.410(6) ?
C15 C16 1.344(6) ?
C15 H15 0.9300 ?
C16 C17 1.419(5) ?
C16 H16 0.9300 ?
C18 C19 1.355(6) ?
C18 C23 1.386(6) ?
C19 C20 1.380(7) ?
C19 H19 0.9300 ?
C20 C21 1.337(7) ?
C20 H20 0.9300 ?
C21 C22 1.347(7) ?
C21 H21 0.9300 ?
C22 C23 1.368(6) ?
C22 H22 0.9300 ?
C23 H23 0.9300 ?
C24 C29 1.375(5) ?
C24 C25 1.384(6) ?
C25 C26 1.385(6) ?
C25 H25 0.9300 ?
C26 C27 1.355(7) ?
C26 H26 0.9300 ?
C27 C28 1.365(7) ?
C27 H27 0.9300 ?
C28 C29 1.379(7) ?
C28 H28 0.9300 ?
C29 H29 0.9300 ?
