A 1:2 adduct of 3-(piperidin-1-yl)propionic acid and triphenyltin chloride
Lian Ee Khoo; Alan Hazell; Acta Crystallographica Section E 61 (2005) m865–m867; doi:10.1107/S1600536805010792

data_2205715
_publ_section_title
;
 A 1:2 adduct of 3-(piperidin-1-yl)propionic acid and triphenyltin
 chloride
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m865
_journal_page_last               m867
_journal_paper_doi               10.1107/S1600536805010792
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '(C8 H15 N O2) [Sn (C6 H5)3 Cl]2'
_chemical_formula_moiety         'C44 H45 Cl2 N O2 Sn2'
_chemical_formula_structural     '(C8 H15 N O2) [Sn (C6 H5)3 Cl]2'
_chemical_formula_sum            'C44 H45 Cl2 N O2 Sn2'
_chemical_formula_weight         928.13
_chemical_name_systematic
;
3-(Piperidin-1-yl)propionic acid--triphenyltin chloride (1/2)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 101.065(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.223(3)
_cell_length_b                   15.779(3)
_cell_length_c                   19.574(4)
_cell_measurement_reflns_used    6353
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.8
_cell_measurement_theta_min      2.0
_cell_volume                     4008.1(14)
_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 <i>et al.</i>, 1962) and KRYSTAL'
_computing_structure_solution
'SIR97 (Altomare <i>et al.</i>, 1997) and KRYSTAL (Hazell, 1995)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.96
_diffrn_measured_fraction_theta_max 0.96
_diffrn_measurement_device       'Siemens SMART CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'x-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27396
_diffrn_reflns_reduction_process 27402
_diffrn_reflns_theta_full        29.5
_diffrn_reflns_theta_max         29.5
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.416
_exptl_absorpt_correction_T_max  0.802
_exptl_absorpt_correction_T_min  0.683
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(XPREP; Siemens, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.81(7)
_refine_diff_density_min         -0.65(7)
_refine_ls_extinction_coef       24(5)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   0.806
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     465
_refine_ls_number_reflns         7497
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.022
_refine_ls_shift/su_max          0.00287
_refine_ls_shift/su_mean         0.00005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/{[\s~cs~(F^2^)+1.03F^2^]^1/2^-|F|}^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.025
_reflns_number_gt                7497
_reflns_number_total             10724
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            hb6170.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 51 time.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        4008.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2205715
_cod_database_fobs_code          2205715