Tri-<i>n</i>-butyl(<i>N</i>-maleoyl-β-alaninato)tin
Parvez, Masood; Ali, Saqib; Bhatti, Moazzam Hussain; Khokhar, Muhammad Nawaz; Mazhar, Muhammad; Qureshi, Sajid Iqbal; Acta Crystallographica Section C 55 (1999) 1427–1429; doi:10.1107/S010827019900743X

data_2008893
_publ_section_title
;
 Tri-<i>n</i>-butyl(<i>N</i>-maleoyl-\b-alaninato)tin
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1427
_journal_page_last               1429
_journal_paper_doi               10.1107/S010827019900743X
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Sn (C4 H9)3 (C7 H6 N O4)]'
_chemical_formula_moiety         'C19 H33 N O4 Sn'
_chemical_formula_sum            'C19 H33 N O4 Sn'
_chemical_formula_weight         458.15
_chemical_name_common            'Tri-n-Butyltin N-maleoyl-\b-alaninate'
_chemical_name_systematic
;
Tri-n-butyltin N-maleoyl-\b-alaninate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.15(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.574(3)
_cell_length_b                   16.812(2)
_cell_length_c                   12.882(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    170.0(10)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      6.5
_cell_volume                     2238.7(8)
_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  0.088
_diffrn_reflns_av_sigmaI/netI    0.0815
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4199
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.42
_diffrn_standards_decay_%        4.20
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.161
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_correction_T_min  0.611
_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    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.826
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3969
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.107
_refine_ls_R_factor_gt           0.039
_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^)+(0.057P)^2^+7.52P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.141
_reflns_number_gt                2363
_reflns_number_total             3969
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1551.cif
_cod_data_source_block           Saqib6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.057P)^2^+7.52P] 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^)+(0.057P)^2^+7.52P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2238.6(8)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2008893