#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/27/2212703.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_2212703
loop_
_publ_author_name
'Jun-Ying Li'
'Tian-Duo Li'
_publ_section_title
catena-Poly[[dichloridodimethyltin(IV)]-μ-5-methylpyrazine-2-carboxylato-κ³O:O',N-[dimethyltin(IV)]]-μ-5-methylpyrazine-2-carboxylato-κ³O,N:O']
_journal_coeditor_code           SJ2225
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m847
_journal_page_last               m849
_journal_paper_doi               10.1107/S1600536807007866
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Sn2 Cl2 (C H3)4 (C6 H5 N2 O2)2]'
_chemical_formula_moiety         'C16 H22 Cl2 N4 O4 Sn2'
_chemical_formula_sum            'C16 H22 Cl2 N4 O4 Sn2'
_chemical_formula_weight         642.66
_chemical_name_systematic
;
catena-Poly[[dichloridodimethyltin(IV)]-μ-5-methylpyrazine-2-carboxylato-
κ³O:O',N-[dimethyltin(IV)]]-μ-5-methylpyrazine-2-carboxylato-κ³O,N:O']
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.205(7)
_cell_length_b                   10.824(3)
_cell_length_c                   7.2092(16)
_cell_measurement_reflns_used    5188
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.556
_cell_measurement_theta_min      2.315
_cell_volume                     2357.0(10)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker 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  0.0769
_diffrn_reflns_av_sigmaI/netI    0.0742
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            11833
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.373
_exptl_absorpt_correction_T_max  0.7803
_exptl_absorpt_correction_T_min  0.3399
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.661
_refine_diff_density_min         -1.223
_refine_ls_abs_structure_details 'Flack (1983), with 2258 Friedel pairs'
_refine_ls_abs_structure_Flack   0.05(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4154
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0448
_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)+(0.064P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1146
_reflns_number_gt                3672
_reflns_number_total             4154
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sj2225.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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        2357.0(9)
_cod_database_code               2212703
_cod_database_fobs_code          2212703
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, 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
Sn Sn1 0.068129(15) 0.40365(5) 0.43334(10) 0.03839(16) Uani d . 1
Sn Sn2 0.195366(18) -0.01532(5) 0.37802(8) 0.04193(17) Uani d . 1
Cl Cl1 0.20221(9) -0.2417(2) 0.4229(4) 0.0702(7) Uani d . 1
Cl Cl2 0.12116(8) -0.0334(3) 0.2649(5) 0.0754(8) Uani d . 1
N N1 0.1311(2) 0.4720(6) 0.2362(10) 0.0391(16) Uani d . 1
N N2 0.2063(3) 0.5093(7) 0.0226(15) 0.061(2) Uani d . 1
N N3 0.0425(2) 0.2323(6) 0.6386(9) 0.0420(16) Uani d . 1
N N4 0.0048(2) 0.0550(7) 0.8664(11) 0.0543(18) Uani d . 1
O O1 0.12529(17) 0.2653(5) 0.4449(10) 0.0532(14) Uani d . 1
O O2 0.1886(2) 0.1961(6) 0.3241(11) 0.068(2) Uani d . 1
O O3 0.0000(2) 0.4444(6) 0.5715(9) 0.0550(16) Uani d . 1
O O4 -0.0456(2) 0.4092(6) 0.8111(9) 0.0529(16) Uani d . 1
C C1 0.1587(3) 0.2750(8) 0.3446(11) 0.047(2) Uani d . 1
C C2 0.1633(3) 0.3883(8) 0.2277(13) 0.046(2) Uani d . 1
C C3 0.2005(3) 0.4068(9) 0.1215(16) 0.061(3) Uani d . 1
H H3 0.2223 0.3460 0.1188 0.073 Uiso calc R 1
C C4 0.1742(3) 0.5941(8) 0.0309(12) 0.046(2) Uani d . 1
C C5 0.1371(3) 0.5743(7) 0.1372(12) 0.043(2) Uani d . 1
H H5 0.1153 0.6349 0.1401 0.052 Uiso calc R 1
C C6 0.1800(3) 0.7118(8) -0.0750(16) 0.060(2) Uani d . 1
H H6A 0.2075 0.7094 -0.1417 0.091 Uiso calc R 1
H H6B 0.1802 0.7802 0.0097 0.091 Uiso calc R 1
H H6C 0.1559 0.7213 -0.1611 0.091 Uiso calc R 1
C C7 -0.0152(3) 0.3803(8) 0.7020(12) 0.0413(19) Uani d . 1
C C8 0.0052(3) 0.2553(8) 0.7297(12) 0.0406(18) Uani d . 1
C C9 -0.0133(3) 0.1647(8) 0.8407(11) 0.049(2) Uani d . 1
H H9 -0.0399 0.1819 0.9002 0.059 Uiso calc R 1
C C10 0.0425(3) 0.0327(8) 0.7802(12) 0.044(2) Uani d . 1
C C11 0.0612(3) 0.1214(8) 0.6617(13) 0.0416(19) Uani d . 1
H H11 0.0872 0.1027 0.5980 0.050 Uiso calc R 1
C C12 0.0652(3) -0.0870(8) 0.8115(18) 0.061(3) Uani d . 1
H H12A 0.0480 -0.1366 0.8952 0.091 Uiso calc R 1
H H12B 0.0939 -0.0724 0.8641 0.091 Uiso calc R 1
H H12C 0.0684 -0.1296 0.6955 0.091 Uiso calc R 1
C C13 0.0424(3) 0.3023(9) 0.2097(13) 0.055(2) Uani d . 1
H H13A 0.0482 0.2160 0.2284 0.083 Uiso calc R 1
H H13B 0.0562 0.3290 0.0967 0.083 Uiso calc R 1
H H13C 0.0110 0.3155 0.2019 0.083 Uiso calc R 1
C C14 0.0970(3) 0.5022(9) 0.6523(14) 0.055(2) Uani d . 1
H H14A 0.1080 0.4453 0.7433 0.082 Uiso calc R 1
H H14B 0.0752 0.5549 0.7081 0.082 Uiso calc R 1
H H14C 0.1210 0.5515 0.6057 0.082 Uiso calc R 1
C C15 0.2364(4) -0.0078(10) 0.1454(14) 0.058(3) Uani d . 1
H H15A 0.2661 0.0112 0.1835 0.087 Uiso calc R 1
H H15B 0.2260 0.0551 0.0624 0.087 Uiso calc R 1
H H15C 0.2361 -0.0863 0.0834 0.087 Uiso calc R 1
C C16 0.1902(3) 0.0295(10) 0.6630(14) 0.056(2) Uani d . 1
H H16A 0.1871 0.1173 0.6766 0.084 Uiso calc R 1
H H16B 0.2164 0.0026 0.7267 0.084 Uiso calc R 1
H H16C 0.1648 -0.0110 0.7151 0.084 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'
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'
Cl Cl 0.1484 0.1585 '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
C14 Sn1 C13 . . 177.2(4)
C14 Sn1 O1 . . 89.5(3)
C13 Sn1 O1 . . 88.0(3)
C14 Sn1 O4 . 2_564 87.9(3)
C13 Sn1 O4 . 2_564 93.2(3)
O1 Sn1 O4 . 2_564 144.1(2)
C14 Sn1 O3 . . 87.1(3)
C13 Sn1 O3 . . 95.7(3)
O1 Sn1 O3 . . 140.9(2)
O4 Sn1 O3 2_564 . 74.8(2)
C14 Sn1 N1 . . 87.8(3)
C13 Sn1 N1 . . 90.0(3)
O1 Sn1 N1 . . 68.8(2)
O4 Sn1 N1 2_564 . 75.3(2)
O3 Sn1 N1 . . 149.8(2)
C14 Sn1 N3 . . 93.5(3)
C13 Sn1 N3 . . 87.2(3)
O1 Sn1 N3 . . 74.1(2)
O4 Sn1 N3 2_564 . 141.8(2)
O3 Sn1 N3 . . 67.2(2)
N1 Sn1 N3 . . 142.9(2)
C15 Sn2 C16 . . 144.5(4)
C15 Sn2 O2 . . 83.1(3)
C16 Sn2 O2 . . 86.0(4)
C15 Sn2 Cl2 . . 106.6(3)
C16 Sn2 Cl2 . . 106.3(3)
O2 Sn2 Cl2 . . 86.60(19)
C15 Sn2 Cl1 . . 95.4(3)
C16 Sn2 Cl1 . . 96.1(3)
O2 Sn2 Cl1 . . 177.9(2)
Cl2 Sn2 Cl1 . . 92.40(10)
C5 N1 C2 . . 116.2(7)
C5 N1 Sn1 . . 131.3(5)
C2 N1 Sn1 . . 112.5(5)
C3 N2 C4 . . 116.9(8)
C8 N3 C11 . . 117.8(7)
C8 N3 Sn1 . . 114.6(5)
C11 N3 Sn1 . . 127.6(5)
C9 N4 C10 . . 117.2(8)
C1 O1 Sn1 . . 122.4(5)
C1 O2 Sn2 . . 135.6(6)
C7 O3 Sn1 . . 122.7(5)
C7 O4 Sn1 . 2_565 132.5(6)
O1 C1 O2 . . 126.6(7)
O1 C1 C2 . . 118.1(7)
O2 C1 C2 . . 115.3(7)
N1 C2 C3 . . 121.6(8)
N1 C2 C1 . . 117.7(8)
C3 C2 C1 . . 120.6(8)
N2 C3 C2 . . 121.8(9)
N2 C3 H3 . . 119.1
C2 C3 H3 . . 119.1
N2 C4 C5 . . 120.6(8)
N2 C4 C6 . . 118.5(8)
C5 C4 C6 . . 120.8(8)
N1 C5 C4 . . 122.8(8)
N1 C5 H5 . . 118.6
C4 C5 H5 . . 118.6
C4 C6 H6A . . 109.5
C4 C6 H6B . . 109.5
H6A C6 H6B . . 109.5
C4 C6 H6C . . 109.5
H6A C6 H6C . . 109.5
H6B C6 H6C . . 109.5
O4 C7 O3 . . 127.1(8)
O4 C7 C8 . . 116.4(8)
O3 C7 C8 . . 116.5(7)
N3 C8 C9 . . 119.8(8)
N3 C8 C7 . . 116.9(7)
C9 C8 C7 . . 123.3(8)
N4 C9 C8 . . 123.4(8)
N4 C9 H9 . . 118.3
C8 C9 H9 . . 118.3
N4 C10 C11 . . 120.5(8)
N4 C10 C12 . . 119.2(8)
C11 C10 C12 . . 120.2(8)
N3 C11 C10 . . 121.3(8)
N3 C11 H11 . . 119.4
C10 C11 H11 . . 119.4
C10 C12 H12A . . 109.5
C10 C12 H12B . . 109.5
H12A C12 H12B . . 109.5
C10 C12 H12C . . 109.5
H12A C12 H12C . . 109.5
H12B C12 H12C . . 109.5
Sn1 C13 H13A . . 109.5
Sn1 C13 H13B . . 109.5
H13A C13 H13B . . 109.5
Sn1 C13 H13C . . 109.5
H13A C13 H13C . . 109.5
H13B C13 H13C . . 109.5
Sn1 C14 H14A . . 109.5
Sn1 C14 H14B . . 109.5
H14A C14 H14B . . 109.5
Sn1 C14 H14C . . 109.5
H14A C14 H14C . . 109.5
H14B C14 H14C . . 109.5
Sn2 C15 H15A . . 109.5
Sn2 C15 H15B . . 109.5
H15A C15 H15B . . 109.5
Sn2 C15 H15C . . 109.5
H15A C15 H15C . . 109.5
H15B C15 H15C . . 109.5
Sn2 C16 H16A . . 109.5
Sn2 C16 H16B . . 109.5
H16A C16 H16B . . 109.5
Sn2 C16 H16C . . 109.5
H16A C16 H16C . . 109.5
H16B C16 H16C . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Sn1 C14 . 2.095(9)
Sn1 C13 . 2.100(9)
Sn1 O1 . 2.287(5)
Sn1 O4 2_564 2.311(6)
Sn1 O3 . 2.327(6)
Sn1 N1 . 2.487(7)
Sn1 N3 . 2.496(7)
Sn2 C15 . 2.087(10)
Sn2 C16 . 2.117(11)
Sn2 O2 . 2.330(6)
Sn2 Cl2 . 2.393(3)
Sn2 Cl1 . 2.480(2)
N1 C5 . 1.329(10)
N1 C2 . 1.331(11)
N2 C3 . 1.330(12)
N2 C4 . 1.337(12)
N3 C8 . 1.327(10)
N3 C11 . 1.337(11)
N4 C9 . 1.319(11)
N4 C10 . 1.321(11)
O1 C1 . 1.246(9)
O2 C1 . 1.250(10)
O3 C7 . 1.257(11)
O4 C7 . 1.249(10)
O4 Sn1 2_565 2.311(6)
C1 C2 . 1.495(11)
C2 C3 . 1.375(12)
C3 H3 . 0.9300
C4 C5 . 1.374(12)
C4 C6 . 1.496(11)
C5 H5 . 0.9300
C6 H6A . 0.9600
C6 H6B . 0.9600
C6 H6C . 0.9600
C7 C8 . 1.501(12)
C8 C9 . 1.384(12)
C9 H9 . 0.9300
C10 C11 . 1.404(12)
C10 C12 . 1.483(12)
C11 H11 . 0.9300
C12 H12A . 0.9600
C12 H12B . 0.9600
C12 H12C . 0.9600
C13 H13A . 0.9600
C13 H13B . 0.9600
C13 H13C . 0.9600
C14 H14A . 0.9600
C14 H14B . 0.9600
C14 H14C . 0.9600
C15 H15A . 0.9600
C15 H15B . 0.9600
C15 H15C . 0.9600
C16 H16A . 0.9600
C16 H16B . 0.9600
C16 H16C . 0.9600
