(<i>N</i>-Maleoylmethioninato)trimethyltin(IV)
Parvez, Masood; Ali, Saqib; Mazhar, Muhammad; Bhatti, M. Hussain; Choudhary, M. Aziz; Acta Crystallographica Section C 55 (1999) 1429–1431; doi:10.1107/S0108270199007180

data_2008861
_publ_section_title
;
 (<i>N</i>-Maleoylmethioninato)trimethyltin(IV)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1429
_journal_page_last               1431
_journal_paper_doi               10.1107/S0108270199007180
_journal_volume                  55
_journal_year                    1999
_chemical_formula_analytical     'C12 H19 N O4 S Sn'
_chemical_formula_iupac          '[Sn (C H3)3 (C9 H10 N O4 S)]'
_chemical_formula_moiety         'C12 H19 N O4 S Sn'
_chemical_formula_structural     'C12 H19 N O4 S Sn'
_chemical_formula_sum            'C12 H19 N O4 S Sn'
_chemical_formula_weight         392.03
_chemical_name_common            '(N-Maleoylmethioninate) trimethyl tin'
_chemical_name_systematic
;
(N-Maleoylmethioninate) trimethyl tin
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.51(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.507(5)
_cell_length_b                   9.640(3)
_cell_length_c                   26.376(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    170.0(10)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1653.9(14)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1994)'
_computing_molecular_graphics    TEXSAN
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_diffrn_ambient_temperature      170.0(10)
_diffrn_measurement_device_type  'Rigaku AFC-6S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            4045
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.68
_exptl_absorpt_correction_T_max  0.691
_exptl_absorpt_correction_T_min  0.426
_exptl_absorpt_correction_type
'empirical \y scan (3 reflections; North et al., 1968)'
_exptl_absorpt_process_details   ' \y scan (3 reflections)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.43
_refine_diff_density_min         -1.00
_refine_ls_extinction_coef       0.0002(2)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.224
_refine_ls_hydrogen_treatment    'H atoms fixed with an overall U~iso~'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         3776
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.224
_refine_ls_R_factor_all          0.091
_refine_ls_R_factor_gt           0.059
_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^)+19.82P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.159
_reflns_number_gt                2849
_reflns_number_total             3776
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bk1466.cif
_cod_data_source_block           Saqib10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^)+19.82P]
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^)+19.82P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2008861