<i>cyclo</i>-Hexa-μ~2~-diphenylacetato-κ^12^<i>O</i>:<i>O</i>'-hexa-μ~3~-oxido-hexakis[phenyltin(IV)]
Amini, Mostafa M.; Hajiashrafi, Taraneh; Kharat, Ali Nemati; Ng, Seik Weng; Acta Crystallographica Section E 64 (2008) m1614–; doi:10.1107/S1600536808038567

data_2220178
_publ_section_title
<i>cyclo</i>-Hexa-\m~2~-diphenylacetato-\k^12^<i>O</i>:<i>O</i>'-hexa-\m~3~-oxido-hexakis[phenyltin(IV)]
_journal_coeditor_code           HB2814
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1614
_journal_paper_doi               10.1107/S1600536808038567
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Sn6 (C6 H5)6 (C14 H11 O2)6 O6]'
_chemical_formula_moiety         'C120 H96 O18 Sn6'
_chemical_formula_sum            'C120 H96 O18 Sn6'
_chemical_formula_weight         2538.11
_chemical_name_systematic
;
<i>cyclo</i>-Hexa-\m~2~-diphenylacetato-\k^12^<i>O</i>:<i>O</i>'-hexa-\m~3~-
oxido-hexakis[phenyltin(IV)]
;
_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                103.3680(10)
_cell_angle_beta                 111.7160(10)
_cell_angle_gamma                92.5820(10)
_cell_formula_units_Z            1
_cell_length_a                   12.9375(2)
_cell_length_b                   14.7406(2)
_cell_length_c                   14.8043(2)
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    112(2)
_cell_measurement_theta_max      32.5
_cell_measurement_theta_min      2.4
_cell_volume                     2525.06(7)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      112(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'medium-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            37375
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.43
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.532
_exptl_absorpt_correction_T_max  0.781
_exptl_absorpt_correction_T_min  0.701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.939
_refine_diff_density_min         -2.311
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         11415
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0337
_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^)+(0.0656P)^2^+0.8272P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1175
_reflns_number_gt                9692
_reflns_number_total             11415
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2814.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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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 'Multi-scan'
changed to 'multi-scan' 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        2525.06(6)
_cod_database_code               2220178
_cod_database_fobs_code          2220178