Poly[[aquadi-μ~3~-malonato-hexaphenylditin(IV)] acetone solvate]
Win, Yip Foo; Teoh, Siang Guan; Vikneswaran, M. R.; Goh, Jia Hao; Fun, Hoong-Kun; Acta Crystallographica Section E 66 (2010) m695–m696; doi:10.1107/S1600536810018398

data_2226240
_publ_section_title
;
 Poly[[aquadi-\m~3~-malonato-hexaphenylditin(IV)] acetone solvate]
;
_journal_coeditor_code           NG2776
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m695
_journal_page_last               m696
_journal_paper_doi               10.1107/S1600536810018398
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Sn2 (C6 H5)6 (C3 H2 O4) (H2 O)] , C3 H6 O'
_chemical_formula_moiety         'C39 H34 O5 Sn2, C3 H6 O'
_chemical_formula_sum            'C42 H40 O6 Sn2'
_chemical_formula_weight         878.12
_chemical_name_systematic
;
Poly[[aquadi-\m~3~-malonato-hexaphenylditin(IV)] acetone solvate]
;
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.604(3)
_cell_length_b                   23.604(3)
_cell_length_c                   13.8458(18)
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.21
_cell_measurement_theta_min      2.42
_cell_volume                     7714.2(17)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
Bruker APEXII DUO CCD area-detector diffractometer
;
_diffrn_measurement_method       '\f and \w scans'
_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  0.0990
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            68157
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.340
_exptl_absorpt_correction_T_max  0.9533
_exptl_absorpt_correction_T_min  0.7543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3520
_exptl_crystal_size_max          0.223
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.036
_refine_diff_density_max         0.971
_refine_diff_density_min         -1.067
_refine_ls_abs_structure_details 'Flack (1983); 4262 Friedel pairs'
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         8900
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0507
_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^)+(0.0000P)^2^+93.8407P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1034
_reflns_number_gt                7984
_reflns_number_total             8900
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2776.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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 
;
_cod_database_code               2226240
_cod_database_fobs_code          2226240