Triclinic form of bis{di-μ-hydroxidobis[<i>fac</i>-aquatribromidotin(IV)]} heptahydrate
de Lima, Geraldo M.; Howie, R. Alan; Tiekink, Edward R. T.; Wardell, James L.; Wardell, Solange M. S. V.; Acta Crystallographica Section E 66 (2010) i18–i19; doi:10.1107/S1600536810006021

data_2225264
_publ_section_title
;
 Triclinic form of
 bis{di-\m-hydroxidobis[<i>fac</i>-aquatribromidotin(IV)]} heptahydrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i18
_journal_page_last               i19
_journal_paper_doi               10.1107/S1600536810006021
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Sn2 Br6 (H O)2 (H2 O)2], 3.5H2 O'
_chemical_formula_moiety         'Br6 H6 O4 Sn2, 3.5(H2 O)'
_chemical_formula_sum            'Br6 H13 O7.5 Sn2'
_chemical_formula_weight         849.92
_chemical_name_systematic
;
bis{di-\m-hydroxidobis[<i>fac</i>-aquatribromidotin(IV)]}
heptahydrate
;
_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
_cell_angle_alpha                64.8591(13)
_cell_angle_beta                 69.9803(13)
_cell_angle_gamma                75.0492(15)
_cell_formula_units_Z            4
_cell_length_a                   9.9652(2)
_cell_length_b                   14.0027(3)
_cell_length_c                   14.5230(3)
_cell_measurement_reflns_used    22681
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.9
_cell_volume                     1708.54(7)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.045
_diffrn_reflns_av_sigmaI/netI    0.042
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36325
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    16.967
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1532
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.06
_refine_diff_density_min         -1.63
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         7823
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.055
_refine_ls_R_factor_gt           0.035
_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^)+(0.0218P)^2^+6.2493P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.069
_refine_ls_wR_factor_ref         0.078
_reflns_number_gt                5613
_reflns_number_total             7823
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5334.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2019-10-23
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'Br12 H26 O15 Sn4'
_cod_original_formula_weight         1699.85
_cod_original_formula_moiety         '2(Br6 H6 O4 Sn2), 7(H2 O)'
_cod_original_formula_iupac          '[Sn2 Br6 (H O)2 (H2 O)2]2, 7H2 O'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        1708.54(6)
_cod_database_code               2225264
_cod_database_fobs_code          2225264