Octabenzyldi-μ~3~-oxo-bis(μ-2,3,4,5-tetrafluorobenzoato-κ^2^<i>O</i>:<i>O</i>')bis(2,3,4,5-tetrafluorobenzoato-κ<i>O</i>)tetratin(IV)
Junshan Sun; Linlin Qiu; Rufen Zhang; Chunlin Ma; Acta Crystallographica Section E 63 (2007) m62–m63; doi:10.1107/S1600536806051397

data_2211860
_publ_section_title
Octabenzyldi-\m~3~-oxo-bis(\m-2,3,4,5-tetrafluorobenzoato-\k^2^<i>O</i>:<i>O</i>')bis(2,3,4,5-tetrafluorobenzoato-\k<i>O</i>)tetratin(IV)
_journal_coeditor_code           HY2028
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m62
_journal_page_last               m63
_journal_paper_doi               10.1107/S1600536806051397
_journal_volume                  63
_journal_year                    2007
_chemical_formula_moiety         'C84 H60 F16 O10 Sn4'
_chemical_formula_sum            'C84 H60 F16 O10 Sn4'
_chemical_formula_weight         2008.08
_chemical_name_systematic
;
 ?
;
_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                99.171(2)
_cell_angle_beta                 91.623(2)
_cell_angle_gamma                109.922(2)
_cell_formula_units_Z            2
_cell_length_a                   11.9014(9)
_cell_length_b                   12.1220(10)
_cell_length_c                   29.070(2)
_cell_measurement_reflns_used    7092
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.701
_cell_measurement_theta_min      2.249
_cell_volume                     3877.1(5)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker 1000 CCD area detector'
_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  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            29322
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    1.372
_exptl_absorpt_correction_T_max  0.8982
_exptl_absorpt_correction_T_min  0.7083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.635
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1027
_refine_ls_number_reflns         14288
_refine_ls_number_restraints     1632
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0410P)^2^+0.1235P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0960
_reflns_number_gt                9736
_reflns_number_total             14288
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            hy2028.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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3877.2(5)
_cod_database_code               2211860
_cod_database_fobs_code          2211860