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_2243716
_publ_section_title
;
 Two coordination compounds of SnCl~2~ with 4-methylpyridine
 <i>N</i>-oxide
;
_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)2]'
_chemical_formula_moiety         'C12 H14 Cl2 N2 O2 Sn'
_chemical_formula_sum            'C12 H14 Cl2 N2 O2 Sn'
_chemical_formula_weight         407.84
_chemical_name_systematic
;
Dichloridobis(4-methylpyridine <i>N</i>-oxide-\k<i>O</i>)tin(II)
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.9848(8)
_cell_length_b                   10.3723(3)
_cell_length_c                   14.4644(5)
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.19
_cell_measurement_theta_min      2.62
_cell_volume                     2998.30(18)
_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
;
SHELXS-97 (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  0.0899
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            136234
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.996
_diffrn_reflns_theta_min         2.623
_exptl_absorpt_coefficient_mu    2.059
_exptl_absorpt_correction_T_max  0.866
_exptl_absorpt_correction_T_min  0.442
_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    1.807
_exptl_crystal_description       rod
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.474
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.072
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.326
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         3626
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0253
_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/[\s^2^(Fo^2^)+(0.0279P)^2^+2.7839P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0637
_reflns_number_gt                3086
_reflns_number_total             3626
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5593sup1.cif
_cod_data_source_block           2
_cod_database_code               2243716
_shelx_estimated_absorpt_t_min   0.442
_shelx_estimated_absorpt_t_max   0.866
_shelx_hkl_checksum              12315
_shelx_res_checksum              22145
_cod_database_fobs_code 2243716