Triple-decker main group cations
Cowley, Alan H.; Macdonald, Charles L. B.; Silverman, Joel S.; Gorden, John D.; Voigt, Andreas; Chemical Communications  (2001) 175–; doi:10.1039/b005425i

data_7111055
_publ_section_title
;
 Triple-decker main group cations
;
_journal_issue                   2
_journal_name_full               'Chemical Communications'
_journal_page_first              175
_journal_paper_doi               10.1039/b005425i
_journal_year                    2001
_chemical_compound_source        selfmade
_chemical_formula_analytical     'C54 H45 F20 Ga Sn2'
_chemical_formula_moiety         '[C30 H45 Sn2][C24 F20 Ga]'
_chemical_formula_structural
;
[(C10 H15) Sn (C10 H15) Sn (C10 H15)][(C6 F5)4 Ga]
;
_chemical_formula_sum            'C54 H45 F20 Ga Sn2'
_chemical_formula_weight         1381.00
_chemical_melting_point_gt       523.15
_chemical_name_common
;
distannocenium tetrakis(pentafluorophenyl)gallate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 115.11(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.147(4)
_cell_length_b                   15.092(3)
_cell_length_c                   17.352(4)
_cell_measurement_reflns_used    n/a
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      n/a
_cell_measurement_theta_min      n/a
_cell_volume                     5252(2)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'SHELXTL-Plus, XP, Siemens, 1994'
_computing_publication_material  'SHELXTL-Plus, XCIF, Siemens, 1994'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Nonius KAPPA-CCD'
_diffrn_measurement_method       '\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  0.0289
_diffrn_reflns_av_sigmaI/netI    0.1154
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11426
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        n/a
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_number         n/a
_exptl_absorpt_coefficient_mu    1.561
_exptl_absorpt_correction_T_max  n/a
_exptl_absorpt_correction_T_min  n/a
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    n/a
_exptl_crystal_description       block
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.139
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_coef       n/a
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.344
_refine_ls_goodness_of_fit_obs   1.532
_refine_ls_hydrogen_treatment    n/a
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         11417
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.344
_refine_ls_restrained_S_obs      1.530
_refine_ls_R_factor_all          0.1433
_refine_ls_R_factor_obs          0.0631
_refine_ls_shift/esd_max         -0.840
_refine_ls_shift/esd_mean        0.073
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0968
_refine_ls_wR_factor_obs         0.0824
_reflns_number_observed          6586
_reflns_number_total             11420
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b005425isup1.cif
_cod_data_source_block           ccnew
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_melting_point_gt' since the value was specified 'more
than' ('>') a certain temperature. The value '> 250 C' was changed to
'523.15' - it was converted from degrees Celsius(C) to
Kelvins(K).

'_symmetry_cell_setting' value 'Monoclinic' changed to
'monoclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/a' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5251.6(18)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7111055