Di-μ-chloro-bis[chlorodimethyl(3-methyl-4-nitropyridine <i>N</i>-oxide-<i>O</i>)tin]
Lim, Hock Chuan; Ng, Seik Weng; Acta Crystallographica Section C 54 (1998) 939–941; doi:10.1107/S0108270198001735

data_2007487
_publ_section_title
;
 Di-\m-chloro-bis[chlorodimethyl(3-methyl-4-nitropyridine
 <i>N</i>-oxide-<i>O</i>)tin]
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              939
_journal_page_last               941
_journal_paper_doi               10.1107/S0108270198001735
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Sn Cl2 (CH3)2 (C6 H6 N2 O3)]'
_chemical_formula_moiety         'C8 H12 Cl2 N2 O3 Sn'
_chemical_formula_sum            'C8 H12 Cl2 N2 O3 Sn'
_chemical_formula_weight         373.78
_chemical_name_systematic
;
 Bis(dichlorodimethyltin^.^3-methyl-4-nitropyridine N-oxide)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 105.558(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9216(6)
_cell_length_b                   11.2148(6)
_cell_length_c                   12.1991(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      13.0
_cell_measurement_theta_min      12.0
_cell_volume                     1307.64(13)
_computing_cell_refinement       'CELDIM (Enraf Nonius, 1988)'
_computing_data_collection       'CAD-4/PC (Kretschmar, 1994)'
_computing_data_reduction        'XCAD-4 (Harms, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       \w-scan
_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  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7991
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        20
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.356
_exptl_absorpt_correction_T_max  0.502
_exptl_absorpt_correction_T_min  0.349
_exptl_absorpt_correction_type   '\y scans (North et al., 1968)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.899
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'Irregular block'
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.722
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.009
_refine_ls_goodness_of_fit_obs   1.045
_refine_ls_hydrogen_treatment    'H atoms located and refined.'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3800
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_restrained_S_obs      1.045
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_obs          .0255
_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/[\s^2^(Fo^2^)+(0.0340P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0633
_refine_ls_wR_factor_obs         .0585
_reflns_number_observed          3056
_reflns_number_total             3800
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            sk1174.cif
_cod_data_source_block           sk1174
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_exptl_crystal_density_meas' value 'Not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0340P)^2^] 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^)+(0.0340P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

2017-06-17
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C16 H24 Cl4 N4 O6 Sn2'
_cod_original_formula_weight         747.57
_cod_original_formula_moiety         'C16 H24 Cl4 N4 O6 Sn2'
_cod_original_formula_iupac          '[Sn2 Cl4 (CH3)4 (C6 H6 N2 O3)2]'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        1307.60(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2007487