Polymeric [μ~3~-(<i>N</i>-phosphonomethyl)glycinato]tris(tri-<i>n</i>-butyltin)
Khoo, Lian Ee; Hazell, Alan; Acta Crystallographica Section C 57 (2001) 254–256; doi:10.1107/S0108270100018898

data_2011782
_publ_section_title
;
 Polymeric
 [\m~3~-(<i>N</i>-phosphonomethyl)glycinato]tris(tri-<i>n</i>-butyltin)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              254
_journal_page_last               256
_journal_paper_doi               10.1107/S0108270100018898
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Sn3 (C4 H9 )9 (C3 H5 O5 P)]'
_chemical_formula_moiety         'C39 H86 N1 O5 P Sn3'
_chemical_formula_sum            'C39 H86 N O5 P Sn3'
_chemical_formula_weight         1036.20
_chemical_name_systematic        ?
_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'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 90.1770(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   10.2144(7)
_cell_length_b                   18.0180(10)
_cell_length_c                   13.1304(9)
_cell_measurement_reflns_used    6517
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.8
_cell_measurement_theta_min      1.9
_cell_volume                     2416.5(3)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and  KRYSTAL'
_computing_publication_material  KRYSTAL
_computing_structure_refinement
'modified ORFLS (Busing et al., 1962) and  KRYSTAL'
_computing_structure_solution
;
SIR97 (Cascarano et al., 1996) and KRYSTAL (Hazell, 1995)
;
_diffrn_ambient_temperature      120
_diffrn_measurement_device       'Siemens SMART CCD diffractometer'
_diffrn_measurement_method
;
\w rotation scans with narrow
frames
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'x-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .032
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28299
_diffrn_reflns_reduction_process 28299
_diffrn_reflns_theta_max         29.8
_diffrn_reflns_theta_min         1.9
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.607
_exptl_absorpt_correction_T_max  .799
_exptl_absorpt_correction_T_min  .501
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(XPREP; Siemens, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          .47
_exptl_crystal_size_mid          .16
_exptl_crystal_size_min          .15
_refine_diff_density_max         2.20(10)
_refine_diff_density_min         -1.10(10)
_refine_ls_abs_structure_details
;
Rogers (1981)
;
_refine_ls_abs_structure_Rogers  .73(3)
_refine_ls_extinction_coef       56(6)
_refine_ls_extinction_method
;
B-C type 1 Lorentzian isotropic
Becker and Coppens (1974)
;
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     431
_refine_ls_number_reflns         12628
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           .029
_refine_ls_shift/su_max          .0017
_refine_ls_shift/su_mean         .00005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         .071
_reflns_number_gt                12628
_reflns_number_total             13624
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av1061.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 37 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

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 
;
_cod_original_cell_volume        2416.6(2)
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C39 H86 N1 O5 P1 Sn3'
_cod_database_code               2011782