Hydrates of tin tetrachloride
Genge, Anthony R. J.; Levason, William; Patel, Rina; Reid, Gillian; Webster, Michael; Acta Crystallographica Section C 60 (2004) i47–i49; doi:10.1107/S0108270104005633

data_2013999
_publ_section_title
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 Hydrates of tin tetrachloride
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_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i47
_journal_page_last               i49
_journal_paper_doi               10.1107/S0108270104005633
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Sn Cl4 (H2 O1)2], 2H2 O'
_chemical_formula_moiety         'Cl4 H4 O2 Sn, 2H2 O'
_chemical_formula_sum            'Cl4 H8 O4 Sn'
_chemical_formula_weight         332.55
_chemical_name_systematic
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Tetrachlorodiaquatin(IV) dihydrate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 + hand edit'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.77(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.987(4)
_cell_length_b                   6.714(6)
_cell_length_c                   11.580(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.9
_cell_measurement_theta_min      23.6
_cell_volume                     1860.9(18)
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku AFC7S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1717
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.850
_exptl_absorpt_correction_T_max  0.340
_exptl_absorpt_correction_T_min  0.241
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.939
_refine_diff_density_min         -2.232
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.11(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         1717
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0598P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0742
_reflns_number_gt                1704
_reflns_number_total             1717
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1307.cif
_cod_data_source_block           II
_cod_depositor_comments
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 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-27
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_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2013999
_cod_database_fobs_code          2013999