[3-(<i>tert</i>-Butoxycarbonylamino)-4-pyridyl]trimethyltin(IV), a Tetraorganotin Compound Containing an Unexpected Intramolecular Sn···O Interaction
Crous, Renier; Holzapfel, Cedric W.; Kruger, Gert J.; Acta Crystallographica Section C 54 (1998) 760–762; doi:10.1107/S0108270197017459

data_2007314
_publ_section_title
;
 [3-(<i>tert</i>-Butoxycarbonylamino)-4-pyridyl]trimethyltin(IV), a
 Tetraorganotin Compound Containing an Unexpected Intramolecular
 Sn&#x00B7;&#x00B7;&#x00B7;O Interaction
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_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              760
_journal_page_last               762
_journal_paper_doi               10.1107/S0108270197017459
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Sn(CH3)3 (C10 H13 N2 O2)]'
_chemical_formula_moiety         'C13 H22 N2 O2 Sn'
_chemical_formula_sum            'C13 H22 N2 O2 Sn'
_chemical_formula_weight         357.01
_chemical_name_systematic
;
N-(tert-Butoxycarbonyl)-3-Amino-4-(Trimethylstannyl)pyridine
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.948(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.7829(7)
_cell_length_b                   9.622(2)
_cell_length_c                   9.8535(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.8
_cell_measurement_theta_min      18.0
_cell_volume                     831.6(2)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software'
_computing_molecular_graphics    'Xtal (Hall et al., 1995)'
_computing_publication_material  Xtal
_computing_structure_refinement  SHELXL97
_computing_structure_solution    'SHELXL97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4F'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_av_sigmaI/netI    0.0160
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5396
_diffrn_reflns_theta_full        29.90
_diffrn_reflns_theta_max         29.90
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 345
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.534
_exptl_absorpt_correction_T_max  0.585
_exptl_absorpt_correction_T_min  0.553
_exptl_absorpt_correction_type   psi-scan_(North_et_al.,_1968)
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.497
_refine_ls_abs_structure_details 'Flack  (1983) parameter = -0.03(2)'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         4842
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0374P)^2^+0.0994P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0691
_reflns_number_gt                4720
_reflns_number_total             4842
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf1218.cif
_cod_data_source_block           rau35
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0374P)^2^+0.0994P] 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^)+(0.0374P)^2^+0.0994P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C13 H22 N2 O2 Sn1'
_cod_database_code               2007314