Orthorhombic modification of triphenyltin 3-ureidopropionate
Ng, Seik Weng; Acta Crystallographica Section C 56 (2000) e86–e87; doi:10.1107/S0108270100002432

data_2010766
_publ_section_title
;
 Orthorhombic modification of triphenyltin 3-ureidopropionate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e86
_journal_page_last               e87
_journal_paper_doi               10.1107/S0108270100002432
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Sn (C6 H5)3 (C4 H7 N2 O3)]'
_chemical_formula_moiety         'C22 H22 N2 O3 Sn'
_chemical_formula_sum            'C22 H22 N2 O3 Sn'
_chemical_formula_weight         481.11
_chemical_name_common            'Triphenyltin 3-ureidopropionate'
_chemical_name_systematic
;
 Catena-poly[triphenyltin-\mu-(3-ureidopropionato-O:O')]
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2608(6)
_cell_length_b                   13.0527(5)
_cell_length_c                   14.6607(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.5
_cell_volume                     2154.89(17)
_computing_cell_refinement
'CELDIM in CAD-4 VAX/PC Fortran System (Enraf-Nonius, 1988)'
_computing_data_collection       'CAD-4/PC (Kretschmar, 1994)'
_computing_data_reduction        'XCAD4 (Harms, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .015
_diffrn_reflns_av_sigmaI/netI    .0272
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7014
_diffrn_reflns_theta_full        29.97
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.209
_exptl_absorpt_correction_T_max  .7239
_exptl_absorpt_correction_T_min  .6661
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details
'\y scans [North et al. (1968) in WinGX (Farrugia, 1999)]'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             968
_exptl_crystal_size_max          .43
_exptl_crystal_size_mid          .43
_exptl_crystal_size_min          .43
_refine_diff_density_max         .828
_refine_diff_density_min         -.314
_refine_ls_abs_structure_details 'Flack & Schwarzenbach, 1988'
_refine_ls_abs_structure_Flack   -.04(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         6262
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          .044
_refine_ls_R_factor_gt           .034
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0412P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .077
_reflns_number_gt                5401
_reflns_number_total             6262
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qb0186.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2154.9(2)
_cod_database_code               2010766
_cod_database_fobs_code          2010766