(2-Amidoethyl-κ^2^<i>C</i>,<i>O</i>)trichloro(3-chloropropionamide-κ<i>O</i>)stannane
Tiekink, Edward R. T.; Wardell, James L.; Wardell, Solange M. S. V.; Acta Crystallographica Section E 62 (2006) m971–m973; doi:10.1107/S1600536806010543

data_2208991
_publ_section_title
(2-Amidoethyl-\k^2^<i>C</i>,<i>O</i>)trichloro(3-chloropropionamide-\k<i>O</i>)stannane
_journal_coeditor_code           SJ2023
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m971
_journal_page_last               m973
_journal_paper_doi               10.1107/S1600536806010543
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Sn (C3 H6 Cl N O)(C3 H6 N O) Cl3]'
_chemical_formula_moiety         'C6 H12 Cl4 N2 O2 Sn'
_chemical_formula_sum            'C6 H12 Cl4 N2 O2 Sn'
_chemical_formula_weight         404.67
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.005(2)
_cell_angle_beta                 104.529(3)
_cell_angle_gamma                96.222(3)
_cell_formula_units_Z            2
_cell_length_a                   7.3582(3)
_cell_length_b                   9.0387(5)
_cell_length_c                   10.4342(6)
_cell_measurement_reflns_used    2904
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.9
_cell_volume                     666.42(6)
_computing_cell_refinement
'DENZO and COLLECT (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO & COLLECT'
_computing_molecular_graphics
;
ORTEPII (Johnson, 1976) and DIAMOND(Crystal Impact, 2006).
;
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type
'Bruker-Nonius 95mm CCD camera on a \k-goniostat'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.068
_diffrn_reflns_av_sigmaI/netI    0.054
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13278
_diffrn_reflns_theta_full        27.8
_diffrn_reflns_theta_max         27.8
_diffrn_reflns_theta_min         2.9
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.702
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.017
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.11
_refine_diff_density_min         -1.54
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.09
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         3086
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.09
_refine_ls_R_factor_all          0.047
_refine_ls_R_factor_gt           0.038
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0474P)^2^+1.4199P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.093
_refine_ls_wR_factor_ref         0.105
_reflns_number_gt                2721
_reflns_number_total             3086
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2023.cif
_cod_data_source_block           I
_cod_database_code               2208991
_cod_database_fobs_code          2208991