(2-Carbamoylethyl-κ^2^<i>C</i>^1^,<i>O</i>)triiodidotin(IV)
de Lima, Geraldo M.; Tiekink, Edward R. T.; Wardell, James L.; Wardell, Solange M. S. V.; Acta Crystallographica Section E 67 (2011) m1536–m1537; doi:10.1107/S1600536811041778

data_2232497
_publ_section_title
;
 (2-Carbamoylethyl-\k^2^<i>C</i>^1^,<i>O</i>)triiodidotin(IV)
;
_journal_coeditor_code           WM2541
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1536
_journal_page_last               m1537
_journal_paper_doi               10.1107/S1600536811041778
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Sn (C3 H6 N O) I3]'
_chemical_formula_moiety         'C3 H6 I3 N O Sn'
_chemical_formula_sum            'C3 H6 I3 N O Sn'
_chemical_formula_weight         571.48
_chemical_name_systematic
;
(2-Carbamoylethyl-\k^2^<i>C</i>^1^,<i>O</i>)triiodidotin(IV)
;
_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                98.8010(10)
_cell_angle_beta                 105.5230(10)
_cell_angle_gamma                102.3830(10)
_cell_formula_units_Z            4
_cell_length_a                   7.85300(10)
_cell_length_b                   10.62640(10)
_cell_length_c                   14.1250(2)
_cell_measurement_reflns_used    4411
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.9
_cell_volume                     1081.23(2)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker--Nonius APEXII CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14061
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.97
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.873
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.374
_refine_diff_density_min         -1.464
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         4414
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0273
_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^)+(0.0384P)^2^+3.8857P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0788
_reflns_number_gt                4342
_reflns_number_total             4414
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2541.cif
_cod_data_source_block           I
_cod_original_cell_volume        1081.22(2)
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_database_code               2232497
_cod_database_fobs_code          2232497