#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/77/2007760.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_2007760
loop_
_publ_author_name
'Francisco, Regina H. P. '
'Moreno, Patricia C.'
'Gambardella, M. Teresa do P.'
'Sousa, Gerimario F. de '
'Mangas, M. Beatriz P.'
'Abras, Anuar '
_publ_section_title
;
 Bis{[2,6-diacetylpyridine bis(2-furoylhydrazone)(1--)]dimethyltin(IV)}
 trans-Tetrachlorodi-methylstannate(IV)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1444
_journal_page_last               1446
_journal_paper_doi               10.1107/S0108270198005940
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac
'[Sn (C H3)2 (C19 H16 N5 O4)]2 [Sn Cl4 (C H3)2]'
_chemical_formula_structural
'(Sn (CH3)2 (C19 H16 O4 N5))2 ((CH3)2 Sn Cl4)'
_chemical_formula_sum            'C44 H50 Cl4 N10 O8 Sn3'
_chemical_formula_weight         1344.81
_chemical_name_systematic
;
bis{dimethyl[2,6-diacetylpyridinebis(2-furanecarboxylhydrazone)]tin(IV)}
 trans[dimethyltetraclorostannate(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'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.993(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.464(2)
_cell_length_b                   10.087(2)
_cell_length_c                   13.993(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      10
_cell_volume                     2641.0(7)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'SDP (Frenz, 1978)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  'DOS 6.0 VAX editor'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_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  0.023
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5519
_diffrn_reflns_theta_max         26.29
_diffrn_reflns_theta_min         2.91
_diffrn_standards_decay_%        5.7
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.669
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_type   '\y scan (North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.511
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.076
_refine_ls_goodness_of_fit_obs   1.032
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         5357
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_restrained_S_obs      1.032
_refine_ls_R_factor_all          0.106
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0085P)²+7.1578P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.092
_refine_ls_wR_factor_obs         0.068
_reflns_number_observed          3254
_reflns_number_total             5357
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            sk1125.cif
_cod_data_source_block           sk1125
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0085P)^2^+7.1578P] where P = (Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0085P)^2^+7.1578P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2007760
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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Sn1 0 0 0 0.0504(2) Uani d S 1 . Sn
Sn2 0.33077(2) 0.86759(4) -0.15266(3) 0.05281(13) Uani d . 1 . Sn
Cl1 0.01453(8) 0.1453(2) 0.15863(14) 0.0710(5) Uani d . 1 . Cl
Cl2 0.13299(8) 0.0462(2) 0.00205(14) 0.0704(5) Uani d . 1 . Cl
C1 0.0372(4) -0.1616(6) 0.0958(5) 0.072(2) Uani d G 1 . C
C2 0.3133(4) 0.7993(8) -0.2995(5) 0.079(2) Uani d G 1 . C
C3 0.3312(4) 0.8977(8) -0.0041(4) 0.072(2) Uani d G 1 . C
O1 0.4294(2) 0.7451(5) -0.1030(4) 0.0816(15) Uani d . 1 . O
C4 0.4871(4) 0.8081(8) -0.0983(5) 0.072(2) Uani d . 1 . C
N1 0.4946(3) 0.9339(6) -0.1194(4) 0.0601(14) Uani d . 1 . N
N2 0.4278(2) 0.9925(5) -0.1500(3) 0.0514(12) Uani d . 1 . N
C5 0.4234(3) 1.1142(7) -0.1739(4) 0.055(2) Uani d . 1 . C
C6 0.4864(3) 1.2011(7) -0.1695(5) 0.072(2) Uani d G 1 . C
C7 0.3494(3) 1.1672(6) -0.2068(4) 0.0510(15) Uani d . 1 . C
C8 0.3326(3) 1.2969(7) -0.2379(5) 0.063(2) Uani d . 1 . C
C9 0.2622(4) 1.3364(7) -0.2695(5) 0.072(2) Uani d . 1 . C
C10 0.2098(3) 1.2465(6) -0.2691(5) 0.062(2) Uani d . 1 . C
C11 0.2278(3) 1.1183(6) -0.2362(4) 0.0466(14) Uani d . 1 . C
N3 0.2967(2) 1.0810(5) -0.2057(3) 0.0463(11) Uani d . 1 . N
C12 0.1749(3) 1.0161(6) -0.2289(4) 0.0494(14) Uani d . 1 . C
C13 0.0965(3) 1.0438(7) -0.2650(6) 0.071(2) Uani d G 1 . C
N4 0.2020(2) 0.9066(5) -0.1910(3) 0.0482(12) Uani d . 1 . N
N5 0.1605(3) 0.8061(5) -0.1725(4) 0.0545(14) Uani d . 1 . N
HN5 0.121(3) 0.813(7) -0.162(5) 0.076 Uiso d . 1 . H
C14 0.1941(3) 0.6903(6) -0.1380(5) 0.058(2) Uani d . 1 . C
O2 0.2572(2) 0.6726(4) -0.1382(4) 0.0808(15) Uani d . 1 . O
C15 0.1536(3) 0.5898(6) -0.1056(5) 0.059(2) Uani d . 1 . C
C16 0.0919(4) 0.5836(8) -0.0866(7) 0.104(3) Uani d . 1 . C
C17 0.0836(5) 0.4553(8) -0.0511(7) 0.102(3) Uani d . 1 . C
C18 0.1396(4) 0.3940(8) -0.0528(7) 0.099(3) Uani d . 1 . C
O3 0.1839(3) 0.4708(5) -0.0853(6) 0.122(2) Uani d . 1 . O
C19 0.5538(4) 0.7294(8) -0.0648(5) 0.072(2) Uani d . 1 . C
C20 0.5609(5) 0.6012(8) -0.0423(6) 0.101(3) Uani d . 1 . C
C21 0.6368(7) 0.5778(11) -0.0159(9) 0.142(6) Uani d . 1 . C
C22 0.6654(5) 0.6879(14) -0.0202(8) 0.138(5) Uani d . 1 . C
O4 0.6179(3) 0.7909(7) -0.0519(4) 0.108(2) Uani d . 1 . O
H1A 0.037(2) -0.251(3) 0.053(3) 0.076 Uiso calc G 1 . H
H1B 0.0059(19) -0.177(4) 0.148(2) 0.076 Uiso calc G 1 . H
H1C 0.0916(8) -0.138(4) 0.136(3) 0.076 Uiso calc G 1 . H
H2A 0.3570(14) 0.830(4) -0.328(3) 0.076 Uiso calc G 1 . H
H2B 0.2632(11) 0.825(4) -0.352(3) 0.076 Uiso calc G 1 . H
H2C 0.316(2) 0.6933(12) -0.288(4) 0.076 Uiso calc G 1 . H
H3A 0.3779(13) 0.956(3) 0.031(3) 0.076 Uiso calc G 1 . H
H3B 0.336(2) 0.7998(19) 0.028(3) 0.076 Uiso calc G 1 . H
H3C 0.2842(13) 0.945(3) 0.007(4) 0.076 Uiso calc G 1 . H
H6A 0.474(2) 1.291(2) -0.212(3) 0.076 Uiso calc G 1 . H
H6B 0.521(2) 1.140(4) -0.200(3) 0.076 Uiso calc G 1 . H
H6C 0.514(2) 1.225(4) -0.0933(11) 0.076 Uiso calc G 1 . H
H8 0.3689(3) 1.3571(7) -0.2375(5) 0.076 Uiso calc R 1 . H
H9 0.2505(4) 1.4229(7) -0.2908(5) 0.076 Uiso calc R 1 . H
H10 0.1620(3) 1.2714(6) -0.2909(5) 0.076 Uiso calc R 1 . H
H13A 0.091(3) 1.108(3) -0.3287(18) 0.076 Uiso calc G 1 . H
H13B 0.080(2) 1.097(3) -0.208(2) 0.076 Uiso calc G 1 . H
H13C 0.063(2) 0.957(3) -0.287(3) 0.076 Uiso calc G 1 . H
H16 0.0588(4) 0.6521(8) -0.0951(7) 0.076 Uiso calc R 1 . H
H17 0.0451(5) 0.4231(8) -0.0308(7) 0.076 Uiso calc R 1 . H
H18 0.1488(4) 0.3061(8) -0.0336(7) 0.076 Uiso calc R 1 . H
H20 0.5249(5) 0.5402(8) -0.0434(6) 0.076 Uiso calc R 1 . H
H21 0.6599(7) 0.4970(11) 0.0011(9) 0.076 Uiso calc R 1 . H
H22 0.7147(5) 0.6994(14) -0.0035(8) 0.076 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
O O 0.0106 0.0060 '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'
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'
Sn Sn -0.6537 1.4246 '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'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-4 -2 8
5 -3 1
2 4 5
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
_geom_angle_publ_flag
C1 Sn1 Cl1 . 87.5(2) yes
C1 Sn1 Cl1 3 92.5(2) ?
C1 Sn1 Cl2 . 88.0(2) yes
C1 Sn1 Cl2 3 92.0(2) ?
Cl1 Sn1 Cl2 3 89.11(5) ?
Cl1 Sn1 Cl2 . 90.89(5) yes
C3 Sn2 C2 . 166.0(3) yes
C3 Sn2 O1 . 90.2(2) yes
C2 Sn2 O1 . 90.9(3) yes
C3 Sn2 N2 . 97.3(2) yes
C2 Sn2 N2 . 96.2(2) yes
O1 Sn2 N2 . 70.1(2) yes
C3 Sn2 N3 . 96.1(2) yes
C2 Sn2 N3 . 92.1(2) yes
O1 Sn2 N3 . 139.7(2) ?
N2 Sn2 N3 . 69.6(2) yes
C3 Sn2 N4 . 85.3(2) yes
C2 Sn2 N4 . 87.6(2) yes
O1 Sn2 N4 . 154.3(2) ?
N2 Sn2 N4 . 135.6(2) ?
N3 Sn2 N4 . 66.0(2) yes
C3 Sn2 O2 . 83.0(2) yes
C2 Sn2 O2 . 83.0(3) yes
O1 Sn2 O2 . 90.1(2) yes
N2 Sn2 O2 . 160.2(2) ?
N3 Sn2 O2 . 130.13(15) ?
N4 Sn2 O2 . 64.19(14) yes
H1A C1 H1C . 109.5 ?
H1B C1 H1C . 109.4 ?
H2A C2 H2B . 109.5 ?
H2A C2 H2C . 109.5 ?
H2B C2 H2C . 109.5 ?
H3A C3 H3B . 109.5 ?
H3A C3 H3C . 109.5 ?
H3B C3 H3C . 109.5 ?
C4 O1 Sn2 . 114.2(4) ?
O1 C4 N1 . 128.2(6) ?
O1 C4 C19 . 115.5(7) ?
N1 C4 C19 . 116.3(7) ?
C4 N1 N2 . 109.1(6) ?
C5 N2 N1 . 119.0(5) ?
C5 N2 Sn2 . 122.6(4) ?
N1 N2 Sn2 . 118.4(4) ?
N2 C5 C7 . 114.8(5) ?
N2 C5 C6 . 124.1(6) ?
C7 C5 C6 . 121.0(6) ?
H6A C6 H6B . 109.5 ?
H6A C6 H6C . 109.5 ?
H6B C6 H6C . 109.5 ?
N3 C7 C8 . 119.8(5) ?
N3 C7 C5 . 116.1(5) ?
C8 C7 C5 . 124.1(6) ?
C9 C8 C7 . 120.0(6) ?
C10 C9 C8 . 119.0(6) ?
C9 C10 C11 . 120.0(6) ?
N3 C11 C10 . 120.4(5) ?
N3 C11 C12 . 115.8(5) ?
C10 C11 C12 . 123.7(5) ?
C11 N3 C7 . 120.8(5) ?
C11 N3 Sn2 . 122.4(4) ?
C7 N3 Sn2 . 116.9(3) ?
N4 C12 C11 . 114.5(5) ?
N4 C12 C13 . 124.7(6) ?
C11 C12 C13 . 120.7(5) ?
H13A C13 H13B . 109.5 ?
H13A C13 H13C . 109.5 ?
H13B C13 H13C . 109.5 ?
C12 N4 N5 . 121.6(5) ?
C12 N4 Sn2 . 120.8(4) ?
N5 N4 Sn2 . 117.6(3) ?
C14 N5 N4 . 117.0(5) ?
C14 N5 HN5 . 113.(5) ?
N4 N5 HN5 . 127.(5) ?
O2 C14 N5 . 120.1(6) ?
O2 C14 C15 . 122.0(6) ?
N5 C14 C15 . 117.9(5) ?
C14 O2 Sn2 . 118.8(4) ?
C16 C15 O3 . 107.1(6) ?
C16 C15 C14 . 135.9(6) ?
O3 C15 C14 . 117.0(6) ?
C15 C16 C17 . 108.6(7) ?
C18 C17 C16 . 105.1(8) ?
C17 C18 O3 . 111.6(7) ?
C18 O3 C15 . 107.7(6) ?
C20 C19 O4 . 112.4(7) ?
C20 C19 C4 . 128.4(8) ?
O4 C19 C4 . 119.2(7) ?
C19 C20 C21 . 104.7(9) ?
C22 C21 C20 . 106.3(9) ?
C21 C22 O4 . 114.6(11) ?
C19 O4 C22 . 102.0(8) ?
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 C1 . 2.108(6) yes
Sn1 Cl1 . 2.609(2) yes
Sn1 Cl2 . 2.623(2) yes
Sn2 C3 . 2.098(6) yes
Sn2 C2 . 2.104(6) yes
Sn2 O1 . 2.227(4) yes
Sn2 N2 . 2.263(5) yes
Sn2 N3 . 2.314(4) yes
Sn2 N4 . 2.446(4) yes
Sn2 O2 . 2.474(4) yes
C1 H1A . 1.08 ?
C1 H1B . 1.08 ?
C1 H1C . 1.08 ?
C2 H2A . 1.08 ?
C2 H2B . 1.08 ?
C2 H2C . 1.08 ?
C3 H3A . 1.08 ?
C3 H3B . 1.08 ?
C3 H3C . 1.08 ?
O1 C4 . 1.276(8) ?
C4 N1 . 1.320(9) ?
C4 C19 . 1.484(9) ?
N1 N2 . 1.384(6) ?
N2 C5 . 1.269(7) ?
C5 C7 . 1.485(8) ?
C5 C6 . 1.495(8) ?
C6 H6A . 1.08 ?
C6 H6B . 1.08 ?
C6 H6C . 1.08 ?
C7 N3 . 1.348(7) ?
C7 C8 . 1.390(8) ?
C8 C9 . 1.378(8) ?
C8 H8 . 0.93 ?
C9 C10 . 1.366(8) ?
C9 H9 . 0.93 ?
C10 C11 . 1.385(8) ?
C10 H10 . 0.93 ?
C11 N3 . 1.343(6) ?
C11 C12 . 1.482(8) ?
C12 N4 . 1.275(7) ?
C12 C13 . 1.496(8) ?
C13 H13A . 1.08 ?
C13 H13B . 1.08 ?
C13 H13C . 1.08 ?
N4 N5 . 1.365(6) ?
N5 C14 . 1.361(7) ?
N5 HN5 . 0.82(6) ?
C14 O2 . 1.242(7) ?
C14 C15 . 1.432(9) ?
C15 C16 . 1.300(9) ?
C15 O3 . 1.334(7) ?
C16 C17 . 1.411(10) ?
C16 H16 . 0.93 ?
C17 C18 . 1.258(10) ?
C17 H17 . 0.93 ?
C18 O3 . 1.330(8) ?
C18 H18 . 0.93 ?
C19 C20 . 1.329(10) ?
C19 O4 . 1.360(8) ?
C20 C21 . 1.440(14) ?
C20 H20 . 0.93 ?
C21 C22 . 1.25(2) ?
C21 H21 . 0.93 ?
C22 O4 . 1.380(10) ?
C22 H22 . 0.93 ?
