#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/86/2008601.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_2008601
loop_
_publ_author_name
'Kitamura, Chitoshi'
'Yoneda, Akio'
'Sugiura, Ken-ichi'
'Sakata, Yoshiteru'
_publ_section_title
;
 Bis(2-methyl-8-quinolinolato-N,O)tin(II)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              876
_journal_page_last               878
_journal_paper_doi               10.1107/S0108270199002887
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Sn (C10 H8 NO)2]'
_chemical_formula_moiety         'C20 H16 N2 O2 Sn'
_chemical_formula_sum            'C20 H16 N2 O2 Sn'
_chemical_formula_weight         435.05
_chemical_name_systematic
;
Bis(2-methyl-8-quinolinolate)tin(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.11(2)
_cell_angle_beta                 106.85(2)
_cell_angle_gamma                81.92(2)
_cell_formula_units_Z            2
_cell_length_a                   9.713(2)
_cell_length_b                   12.079(3)
_cell_length_c                   7.716(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    224.4
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.9
_cell_volume                     857.7(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'PATTY in DIRDIF92 (Beurskens et al., 1992)'
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_av_sigmaI/netI    0.013
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5276
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         2.61
_diffrn_standards_decay_%        2.1
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.505
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.529
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.52
_refine_diff_density_min         -1.33
_refine_ls_extinction_coef       0.042(3)
_refine_ls_extinction_method
'Zachariasen (1967), type 2, Gaussian isotropic'
_refine_ls_goodness_of_fit_all   1.551
_refine_ls_goodness_of_fit_ref   1.551
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     227
_refine_ls_number_reflns         4999
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.034
_refine_ls_R_factor_gt           0.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[σ²(Fo²) + 0.00250(Fo²)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.089
_refine_ls_wR_factor_ref         0.089
_reflns_number_gt                4710
_reflns_number_total             4999
_reflns_observed_criterion       I>0
_cod_data_source_file            ob1007.cif
_cod_data_source_block           I
_cod_original_cell_volume        857.7(3)
_cod_database_code               2008601
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Sn1 .134630(10) .122482(9) .09215(2) .03352(5) Uani . 1.00 . . Sn
O1 -.0190(2) .19330(10) .2233(2) .0386(4) Uani . 1.00 . . O
O2 .2855(2) .23620(10) .1902(3) .0431(4) Uani . 1.00 . . O
N1 .0058(2) .28850(10) -.0740(2) .0303(3) Uani . 1.00 . . N
N2 .2615(2) .0742(2) .4031(3) .0345(4) Uani . 1.00 . . N
C1 .0224(2) .3333(2) -.2181(3) .0344(4) Uani . 1.00 . . C
C2 -.0610(3) .4351(2) -.2877(3) .0393(5) Uani . 1.00 . . C
C3 -.1586(2) .4895(2) -.2069(3) .0373(5) Uani . 1.00 . . C
C4 -.1805(2) .4426(2) -.0541(3) .0324(4) Uani . 1.00 . . C
C5 -.2804(2) .4919(2) .0383(3) .0413(5) Uani . 1.00 . . C
C6 -.2915(3) .4400(2) .1852(4) .0457(6) Uani . 1.00 . . C
C7 -.2050(3) .3388(2) .2488(3) .0413(5) Uani . 1.00 . . C
C8 -.1047(2) .2871(2) .1642(3) .0323(4) Uani . 1.00 . . C
C9 -.0935(2) .34070(10) .0082(2) .0286(4) Uani . 1.00 . . C
C10 .1316(3) .2754(2) -.3055(4) .0476(6) Uani . 1.00 . . C
C11 .2461(3) -.0075(2) .5027(3) .0418(5) Uani . 1.00 . . C
C12 .3361(3) -.0226(3) .6815(4) .0550(7) Uani . 1.00 . . C
C13 .4378(4) .0468(3) .7544(4) .0600(8) Uani . 1.00 . . C
C14 .4534(3) .1360(3) .6535(3) .0484(6) Uani . 1.00 . . C
C15 .5515(3) .2150(4) .7202(5) .0635(9) Uani . 1.00 . . C
C16 .5587(4) .2966(4) .6068(6) .0681(10) Uani . 1.00 . . C
C17 .4703(3) .3041(2) .4277(4) .0523(7) Uani . 1.00 . . C
C18 .3711(2) .2301(2) .3573(3) .0381(5) Uani . 1.00 . . C
C19 .3623(2) .1442(2) .4749(3) .0357(4) Uani . 1.00 . . C
C20 .1332(4) -.0814(2) .4194(5) .0544(7) Uani . 1.00 . . C
H1 -.0487 .4657 -.3922 .0472 Uiso . 1.00 . . H
H2 -.2121 .5590 -.2527 .0448 Uiso . 1.00 . . H
H3 -.3393 .5605 -.0016 .0496 Uiso . 1.00 . . H
H4 -.3595 .4730 .2462 .0549 Uiso . 1.00 . . H
H5 -.2155 .3052 .3520 .0496 Uiso . 1.00 . . H
H6 .1082 .2027 -.3447 .0571 Uiso . 1.00 . . H
H7 .1310 .3171 -.4068 .0571 Uiso . 1.00 . . H
H8 .2253 .2697 -.2208 .0571 Uiso . 1.00 . . H
H9 .3258 -.0816 .7517 .0660 Uiso . 1.00 . . H
H10 .4989 .0351 .8745 .0720 Uiso . 1.00 . . H
H11 .6115 .2118 .8419 .0762 Uiso . 1.00 . . H
H12 .6253 .3492 .6511 .0817 Uiso . 1.00 . . H
H13 .4787 .3613 .3530 .0628 Uiso . 1.00 . . H
H14 .0405 -.0378 .3856 .0653 Uiso . 1.00 . . H
H15 .1527 -.1177 .3151 .0653 Uiso . 1.00 . . H
H16 .1346 -.1359 .5043 .0653 Uiso . 1.00 . . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Sn Sn -0.654 1.425
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
1 3 -1
1 -2 0
1 2 1
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_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Sn1 O2 1_555 1_555 1_555 97.43(7) yes
O1 Sn1 N1 1_555 1_555 1_555 73.13(6) yes
O1 Sn1 N2 1_555 1_555 1_555 79.13(6) yes
O2 Sn1 N1 1_555 1_555 1_555 79.19(6) yes
O2 Sn1 N2 1_555 1_555 1_555 72.90(7) yes
N1 Sn1 N2 1_555 1_555 1_555 137.32(6) yes
Sn1 O1 C8 1_555 1_555 1_555 120.6(2) no
Sn1 O2 C18 1_555 1_555 1_555 120.8(2) no
Sn1 N1 C1 1_555 1_555 1_555 130.30(10) no
Sn1 N1 C9 1_555 1_555 1_555 109.80(10) no
C1 N1 C9 1_555 1_555 1_555 119.9(2) no
N1 C1 C2 1_555 1_555 1_555 120.6(2) no
N1 C1 C10 1_555 1_555 1_555 119.1(2) no
C2 C1 C10 1_555 1_555 1_555 120.3(2) no
C1 C2 C3 1_555 1_555 1_555 120.7(2) no
C1 C2 H1 1_555 1_555 1_555 119.63 no
C3 C2 H1 1_555 1_555 1_555 119.63 no
C2 C3 C4 1_555 1_555 1_555 119.9(2) no
C2 C3 H2 1_555 1_555 1_555 120.05 no
C4 C3 H2 1_555 1_555 1_555 120.05 no
C3 C4 C5 1_555 1_555 1_555 124.3(2) no
C3 C4 C9 1_555 1_555 1_555 116.4(2) no
C5 C4 C9 1_555 1_555 1_555 119.3(2) no
C4 C5 C6 1_555 1_555 1_555 119.4(2) no
C4 C5 H3 1_555 1_555 1_555 120.30 no
C6 C5 H3 1_555 1_555 1_555 120.30 no
C5 C6 C7 1_555 1_555 1_555 121.7(3) no
C5 C6 H4 1_555 1_555 1_555 119.14 no
C7 C6 H4 1_555 1_555 1_555 119.14 no
C6 C7 C8 1_555 1_555 1_555 121.3(2) no
C6 C7 H5 1_555 1_555 1_555 119.33 no
C8 C7 H5 1_555 1_555 1_555 119.33 no
O1 C8 C7 1_555 1_555 1_555 122.8(2) no
O1 C8 C9 1_555 1_555 1_555 119.9(2) no
C7 C8 C9 1_555 1_555 1_555 117.2(2) no
N1 C9 C4 1_555 1_555 1_555 122.5(2) no
N1 C9 C8 1_555 1_555 1_555 116.5(2) no
C4 C9 C8 1_555 1_555 1_555 121.0(2) no
C1 C10 H6 1_555 1_555 1_555 109.47 no
C1 C10 H7 1_555 1_555 1_555 109.47 no
C1 C10 H8 1_555 1_555 1_555 109.47 no
N2 C11 C12 1_555 1_555 1_555 120.0(2) no
N2 C11 C20 1_555 1_555 1_555 118.3(2) no
C12 C11 C20 1_555 1_555 1_555 121.7(3) no
C11 C12 C13 1_555 1_555 1_555 120.3(3) no
C11 C12 H9 1_555 1_555 1_555 119.83 no
C13 C12 H9 1_555 1_555 1_555 119.83 no
C12 C13 C14 1_555 1_555 1_555 120.8(2) no
C12 C13 H10 1_555 1_555 1_555 119.61 no
C14 C13 H10 1_555 1_555 1_555 119.62 no
C13 C14 C15 1_555 1_555 1_555 124.8(3) no
C13 C14 C19 1_555 1_555 1_555 115.6(3) no
C15 C14 C19 1_555 1_555 1_555 119.6(3) no
C14 C15 C16 1_555 1_555 1_555 119.1(3) no
C14 C15 H11 1_555 1_555 1_555 120.43 no
C16 C15 H11 1_555 1_555 1_555 120.43 no
C15 C16 C17 1_555 1_555 1_555 121.6(3) no
C15 C16 H12 1_555 1_555 1_555 119.19 no
C17 C16 H12 1_555 1_555 1_555 119.18 no
C16 C17 C18 1_555 1_555 1_555 121.4(3) no
C16 C17 H13 1_555 1_555 1_555 119.32 no
C18 C17 H13 1_555 1_555 1_555 119.32 no
O2 C18 C17 1_555 1_555 1_555 122.6(2) no
O2 C18 C19 1_555 1_555 1_555 119.9(2) no
C17 C18 C19 1_555 1_555 1_555 117.6(2) no
N2 C19 C14 1_555 1_555 1_555 123.1(2) no
N2 C19 C18 1_555 1_555 1_555 116.2(2) no
C14 C19 C18 1_555 1_555 1_555 120.6(2) no
C11 C20 H14 1_555 1_555 1_555 109.47 no
C11 C20 H15 1_555 1_555 1_555 109.47 no
C11 C20 H16 1_555 1_555 1_555 109.47 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sn1 O1 1_555 1_555 2.099(2) yes
Sn1 O2 1_555 1_555 2.102(2) yes
Sn1 N1 1_555 1_555 2.424(2) yes
Sn1 N2 1_555 1_555 2.419(2) yes
O1 C8 1_555 1_555 1.324(2) no
O2 C18 1_555 1_555 1.316(3) no
N1 C1 1_555 1_555 1.323(3) no
N1 C9 1_555 1_555 1.368(3) no
N2 C11 1_555 1_555 1.334(3) no
N2 C19 1_555 1_555 1.359(3) no
C1 C2 1_555 1_555 1.412(3) no
C1 C10 1_555 1_555 1.491(4) no
C2 C3 1_555 1_555 1.358(4) no
C2 H1 1_555 1_555 .950 no
C3 C4 1_555 1_555 1.417(3) no
C3 H2 1_555 1_555 .950 no
C4 C5 1_555 1_555 1.413(4) no
C4 C9 1_555 1_555 1.413(3) no
C5 C6 1_555 1_555 1.363(4) no
C5 H3 1_555 1_555 .950 no
C6 C7 1_555 1_555 1.407(3) no
C6 H4 1_555 1_555 .950 no
C7 C8 1_555 1_555 1.385(3) no
C7 H5 1_555 1_555 .950 no
C8 C9 1_555 1_555 1.435(3) no
C10 H6 1_555 1_555 .950 no
C10 H7 1_555 1_555 .950 no
C10 H8 1_555 1_555 .950 no
C11 C12 1_555 1_555 1.409(4) no
C11 C20 1_555 1_555 1.488(4) no
C12 C13 1_555 1_555 1.362(5) no
C12 H9 1_555 1_555 .950 no
C13 C14 1_555 1_555 1.413(5) no
C13 H10 1_555 1_555 .950 no
C14 C15 1_555 1_555 1.415(5) no
C14 C19 1_555 1_555 1.406(3) no
C15 C16 1_555 1_555 1.375(6) no
C15 H11 1_555 1_555 .950 no
C16 C17 1_555 1_555 1.400(5) no
C16 H12 1_555 1_555 .950 no
C17 C18 1_555 1_555 1.382(4) no
C17 H13 1_555 1_555 .950 no
C18 C19 1_555 1_555 1.442(3) no
C20 H14 1_555 1_555 .950 no
C20 H15 1_555 1_555 .950 no
C20 H16 1_555 1_555 .950 no
