Two coordination compounds of SnCl~2~ with 4-methylpyridine <i>N</i>-oxide
Henkel, Felix; Reuter, Hans; Acta Crystallographica Section E 77 (2021) 91–95; doi:10.1107/S2056989021000025

data_2243715
_publ_section_title
;
 Two coordination compounds of SnCl~2~ with 4-methylpyridine
 <i>N</i>-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
'<i>catena</i>-Poly[[dichloridotin(II)]-\m~2~-(4-methylpyridine <i>N</i>-oxide)-\k^2^<i>O</i>:<i>O</i>]'
_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)
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_cell_length_c                   8.6170(3)
_cell_measurement_reflns_used    9441
_cell_measurement_temperature    100(2)
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_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 <i>et al.</i>,
2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (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       '\f and \w 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
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_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 <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.145
_exptl_crystal_description       plate
_exptl_crystal_F_000             568
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_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
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_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/[\s^2^(Fo^2^)+(0.0134P)^2^+0.6437P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_estimated_absorpt_t_min   0.298
_shelx_estimated_absorpt_t_max   0.817
_shelx_hkl_checksum              94355
_shelx_res_checksum              46445
_cod_database_fobs_code 2243715