<i>fac</i>-Aqua(2-carboxyethyl-κ^2^<i>C</i>,<i>O</i>)trichloridotin(IV)‒1,4,7,10,13-pentaoxacyclopentadecane‒water (1/1/2)
Tiekink, Edward R. T.; Wardell, James L.; Wardell, Solange M. S. V.; Acta Crystallographica Section E 66 (2010) m496–m497; doi:10.1107/S1600536810011633

data_2225851
_publ_section_title
;
 <i>fac</i>-Aqua(2-carboxyethyl-\k^2^<i>C</i>,<i>O</i>)trichloridotin(IV)--1,4,7,10,13-pentaoxacyclopentadecane--water
 (1/1/2)
;
_journal_coeditor_code           HB5380
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m496
_journal_page_last               m497
_journal_paper_doi               10.1107/S1600536810011633
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Sn (C3 H5 O2) Cl3 (H2 O)], C10 H20 O5, 2H2 O'
_chemical_formula_moiety         'C10 H20 O5, C3 H7 Cl3 O3 Sn, 2(H2 O)'
_chemical_formula_sum            'C13 H31 Cl3 O10 Sn'
_chemical_formula_weight         572.42
_chemical_name_systematic
;
<i>fac</i>-Aqua(2-carboxyethyl-\k^2^<i>C</i>,<i>O</i>)trichloridotin(IV)--
1,4,7,10,13-pentaoxacyclopentadecane--water (1/1/2)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 91.857(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2193(2)
_cell_length_b                   29.6516(13)
_cell_length_c                   10.3871(5)
_cell_measurement_reflns_used    15234
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.9
_cell_volume                     2222.33(16)
_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), 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 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  '10 cm confocal mirrors'
_diffrn_radiation_source         'Enraf Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_av_sigmaI/netI    0.036
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12758
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         3.1
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.555
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.74
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.19
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         3721
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.18
_refine_ls_R_factor_all          0.035
_refine_ls_R_factor_gt           0.027
_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^)+(0.0465P)^2^+0.1546P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.074
_refine_ls_wR_factor_ref         0.088
_reflns_number_gt                3241
_reflns_number_total             3721
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5380.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2225851
_cod_database_fobs_code          2225851