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#$Date: 2021-01-09 08:05:03 +0200 (Sat, 09 Jan 2021) $
#$Revision: 260883 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/37/2243715.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_2243715
loop_
_publ_author_name
'Henkel, Felix'
'Reuter, Hans'
_publ_section_title
;
 Two coordination compounds of SnCl₂ with 4-methylpyridine
 N-oxide
;
_journal_coeditor_code           WM5593
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              91
_journal_page_last               95
_journal_paper_doi               10.1107/S2056989021000025
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Sn Cl2 (C6 H7 N O)]'
_chemical_formula_moiety         'C6 H7 Cl2 N O Sn'
_chemical_formula_sum            'C6 H7 Cl2 N O Sn'
_chemical_formula_weight         298.72
_chemical_name_systematic
'catena-Poly[[dichloridotin(II)]-μ₂-(4-methylpyridine N-oxide)-κ²O:O]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 106.455(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7934(4)
_cell_length_b                   9.4895(3)
_cell_length_c                   8.6170(3)
_cell_measurement_reflns_used    9441
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.80
_cell_volume                     924.86(5)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006) and Mercury (Macrae et al.,
2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014/7 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0095
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            86401
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         3.269
_exptl_absorpt_coefficient_mu    3.283
_exptl_absorpt_correction_T_max  0.817
_exptl_absorpt_correction_T_min  0.298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al.,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.145
_exptl_crystal_description       plate
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.486
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.064
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.490
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         2232
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0136
_refine_ls_R_factor_gt           0.0126
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0134P)²+0.6437P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0311
_refine_ls_wR_factor_ref         0.0315
_reflns_number_gt                2132
_reflns_number_total             2232
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            wm5593sup1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2243715
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.298
_shelx_estimated_absorpt_t_max   0.817
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn Sn1 0.65817(2) 0.77494(2) 0.40278(2) 0.01249(4) Uani d 1 . .
Cl Cl1 0.86766(3) 0.70601(4) 0.43743(5) 0.01738(8) Uani d 1 . .
Cl Cl2 0.57006(3) 0.57820(4) 0.21746(4) 0.01829(8) Uani d 1 . .
O O1 0.65673(9) 0.62193(11) 0.60614(13) 0.0130(2) Uani d 1 . .
N N1 0.70802(11) 0.49228(13) 0.61676(15) 0.0114(2) Uani d 1 . .
C C2 0.82254(13) 0.47923(17) 0.70246(18) 0.0142(3) Uani d 1 . .
H H2 0.8666 0.5598 0.7501 0.021(2) Uiso calc 1 . .
C C3 0.87519(14) 0.34877(17) 0.72050(19) 0.0157(3) Uani d 1 . .
H H3 0.9558 0.3397 0.7812 0.021(2) Uiso calc 1 . .
C C4 0.81191(14) 0.22964(16) 0.65083(19) 0.0146(3) Uani d 1 . .
C C5 0.69385(14) 0.24895(17) 0.5615(2) 0.0166(3) Uani d 1 . .
H H5 0.6482 0.1704 0.5111 0.021(2) Uiso calc 1 . .
C C6 0.64331(13) 0.38104(16) 0.54603(18) 0.0143(3) Uani d 1 . .
H H6 0.5630 0.3934 0.4856 0.021(2) Uiso calc 1 . .
C C7 0.86871(15) 0.08689(17) 0.6700(2) 0.0215(3) Uani d 1 . .
H H71 0.9108 0.0742 0.5880 0.051(4) Uiso calc 1 . .
H H72 0.8077 0.0141 0.6566 0.051(4) Uiso calc 1 . .
H H73 0.9247 0.0790 0.7781 0.051(4) Uiso calc 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 Cl2 . . 85.56(3) ?
O1 Sn1 Cl1 . . 87.92(3) ?
Cl2 Sn1 Cl1 . . 95.726(14) ?
N1 O1 Sn1 . . 121.80(8) ?
C6 N1 C2 . . 121.88(13) ?
C6 N1 O1 . . 119.66(12) ?
C2 N1 O1 . . 118.44(12) ?
N1 C2 C3 . . 119.67(14) ?
N1 C2 H2 . . 120.2 ?
C3 C2 H2 . . 120.2 ?
C2 C3 C4 . . 120.83(14) ?
C2 C3 H3 . . 119.6 ?
C4 C3 H3 . . 119.6 ?
C3 C4 C5 . . 117.31(14) ?
C3 C4 C7 . . 121.16(14) ?
C5 C4 C7 . . 121.53(14) ?
C6 C5 C4 . . 120.54(15) ?
C6 C5 H5 . . 119.7 ?
C4 C5 H5 . . 119.7 ?
N1 C6 C5 . . 119.76(14) ?
N1 C6 H6 . . 120.1 ?
C5 C6 H6 . . 120.1 ?
C4 C7 H71 . . 109.5 ?
C4 C7 H72 . . 109.5 ?
H71 C7 H72 . . 109.5 ?
C4 C7 H73 . . 109.5 ?
H71 C7 H73 . . 109.5 ?
H72 C7 H73 . . 109.5 ?
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 . 2.2795(10) ?
Sn1 Cl2 . 2.4850(4) ?
Sn1 Cl1 . 2.4905(4) ?
O1 N1 . 1.3626(16) ?
N1 C6 . 1.343(2) ?
N1 C2 . 1.3490(19) ?
C2 C3 . 1.374(2) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.393(2) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.399(2) ?
C4 C7 . 1.499(2) ?
C5 C6 . 1.378(2) ?
C5 H5 . 0.9500 ?
C6 H6 . 0.9500 ?
C7 H71 . 0.9800 ?
C7 H72 . 0.9800 ?
C7 H73 . 0.9800 ?

_cod_database_fobs_code 2243715
