Di-μ~3~-oxo-bis(μ~2~-2,3,4,5-tetrafluorobenzoato-κ^2^<i>O</i>:<i>O</i>')bis(2,3,4,5-tetrafluorobenzoato-κ<i>O</i>)tetrakis[dimethyltin(IV)]
Lin-Lin Qiu; Jun-Shan Sun; Ji-Kun Li; Ru-Fen Zhang; Acta Crystallographica Section E 63 (2007) m2035–m2036; doi:10.1107/S1600536807031030

data_2214653
_publ_section_title
Di-\m~3~-oxo-bis(\m~2~-2,3,4,5-tetrafluorobenzoato-\k^2^<i>O</i>:<i>O</i>')bis(2,3,4,5-tetrafluorobenzoato-\k<i>O</i>)tetrakis[dimethyltin(IV)]
_journal_coeditor_code           GG2018
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2035
_journal_page_last               m2036
_journal_paper_doi               10.1107/S1600536807031030
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Sn4 (C H3)8 (C7 H F4 O2)4 O2]'
_chemical_formula_moiety         'C36 H28 F16 O10 Sn4'
_chemical_formula_sum            'C36 H28 F16 O10 Sn4'
_chemical_formula_weight         1399.34
_chemical_name_systematic
;
Di-\m~3~-oxo-bis(\m~2~-2,3,4,5-tetrafluorobenzoato-\k^2^O:O')bis(2,3,4,5-
tetrafluorobenzoato-\kO)tetrakis[dimethyltin(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           SHELXL97
_cell_angle_alpha                107.634(15)
_cell_angle_beta                 100.296(16)
_cell_angle_gamma                100.185(16)
_cell_formula_units_Z            1
_cell_length_a                   7.6590(9)
_cell_length_b                   11.1358(13)
_cell_length_c                   14.6746(17)
_cell_measurement_reflns_used    2453
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.67
_cell_measurement_theta_min      2.82
_cell_volume                     1137.4(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0665
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5695
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    2.288
_exptl_absorpt_correction_T_max  0.502
_exptl_absorpt_correction_T_min  0.454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.043
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.35
_refine_diff_density_max         2.05
_refine_diff_density_min         -2.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         3908
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0522
_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^)+(0.0982P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1428
_refine_ls_wR_factor_ref         0.1593
_reflns_number_gt                2795
_reflns_number_total             3908
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg2018.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_database_code               2214653
_cod_database_fobs_code          2214653