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_7111054
_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     'C69.50 H40 B2 F30 In2 O'
_chemical_formula_moiety         '[C24 H31 In2][C36 H1 F30 O][C7 H8][C3.5 H4]'
_chemical_formula_structural
;
[(C7 H8) In (C10 H15) In (C7 H8)][((C6 F5)3 B)2 O H] [C7 H8][C3.5 H4]
;
_chemical_formula_sum            'C69.5 H40 B2 F30 In2 O'
_chemical_formula_weight         1712.28
_chemical_melting_point          360.15
_chemical_name_common
;
mu-cyclopentadienidebis(toluene indium) 
mu-hydroxybis(tris(pentafluorophenyl)borate toluene solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 107.74(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.042(3)
_cell_length_b                   20.771(4)
_cell_length_c                   21.165(4)
_cell_measurement_reflns_used    n/a
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      n/a
_cell_measurement_theta_min      n/a
_cell_volume                     6717(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, 1986)'
_diffrn_ambient_temperature      153(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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            25963
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.91
_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    0.814
_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    1.693
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    n/a
_exptl_crystal_description       block
_exptl_crystal_F_000             3372
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.147
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.395
_refine_ls_goodness_of_fit_obs   1.441
_refine_ls_hydrogen_treatment    n/a
_refine_ls_matrix_type           full
_refine_ls_number_parameters     973
_refine_ls_number_reflns         15127
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.396
_refine_ls_restrained_S_obs      1.441
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_obs          0.0417
_refine_ls_shift/esd_max         0.465
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0546P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1268
_refine_ls_wR_factor_obs         0.1150
_reflns_number_observed          11881
_reflns_number_total             15133
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b005425isup1.cif
_cod_data_source_block           d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '87 C' was changed to '360.15' - 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^)+(0.0546P)^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^)+(0.0546P)^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        6716.6(23)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C69.50 H40 B2 F30 In2 O'
_cod_database_code               7111054