Diaquadichlorodiphenyltin(IV) 18-crown-6
Amini, Mostafa M.; Azadmeher, Amirreza; Yousefi, Mohammad; Foladi, Shahrbano; Ng, Seik Weng; Acta Crystallographica Section E 58 (2002) m58–m60; doi:10.1107/S1600536802001125

data_2200831
_publ_section_title
;
 Diaquadichlorodiphenyltin(IV) 18-crown-6
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m58
_journal_page_last               m60
_journal_paper_doi               10.1107/S1600536802001125
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Sn Cl2 (C6 H5)2 (H2 O)2], C12 H24 O6'
_chemical_formula_moiety         'C12 H14 Cl2 O2 Sn, C12 H24 O6'
_chemical_formula_sum            'C24 H38 Cl2 O8 Sn'
_chemical_formula_weight         644.13
_chemical_name_systematic
;
 Diaquadichlorodiphenyltin(IV)^.^18-crown-6
;
_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                84.116(2)
_cell_angle_beta                 82.041(3)
_cell_angle_gamma                75.302(3)
_cell_formula_units_Z            2
_cell_length_a                   8.0970(6)
_cell_length_b                   12.3550(10)
_cell_length_c                   14.7010(10)
_cell_measurement_reflns_used    4783
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      1.71
_cell_volume                     1405.35(18)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      168(2)
_diffrn_measured_fraction_theta_full .955
_diffrn_measured_fraction_theta_max .955
_diffrn_measurement_device_type  'Siemens CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0301
_diffrn_reflns_av_sigmaI/netI    .0380
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17544
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    1.142
_exptl_absorpt_correction_T_max  .9557
_exptl_absorpt_correction_T_min  .6045
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             660
_exptl_crystal_size_max          .49
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .04
_refine_diff_density_max         .769
_refine_diff_density_min         -.624
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         5523
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          .0437
_refine_ls_R_factor_gt           .0276
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0355P)^2^+0.3568P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .0654
_refine_ls_wR_factor_ref         .0689
_reflns_number_gt                4296
_reflns_number_total             5523
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6102.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1405.4(2)
_cod_database_code               2200831
_cod_database_fobs_code          2200831