A valence isomer of a dialane
Gorden, John D.; Macdonald, Charles L. B.; Cowley, Alan H.; Chemical Communications  (2001) 75–; doi:10.1039/b007341p

data_7111125
_publ_section_title
;
 A valence isomer of a dialane
;
_journal_issue                   1
_journal_name_full               'Chemical Communications'
_journal_page_first              75
_journal_paper_doi               10.1039/b007341p
_journal_year                    2001
_chemical_compound_source        selfmade
_chemical_formula_analytical     'C28 H15 Al2 F15'
_chemical_formula_moiety         ' ?'
_chemical_formula_structural     '[C10 H15 Al][C18 Al F15]'
_chemical_formula_sum            'C28 H15 Al2 F15'
_chemical_formula_weight         690.36
_chemical_melting_point          405.1(10)
_chemical_name_common
;
pentamethylcyclopentadienyl aluminum tris(pentafluorophenyl)aluminum adduct
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 111.10(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
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_cell_length_c                   20.236(4)
_cell_measurement_reflns_used    n/a
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      n/a
_cell_measurement_theta_min      n/a
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_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measurement_device       'Siemens P4'
_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  0.0868
_diffrn_reflns_av_sigmaI/netI    0.0944
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8481
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.98
_diffrn_standards_decay_%        n/a
_diffrn_standards_interval_count n/a
_diffrn_standards_number         n/a
_exptl_absorpt_coefficient_mu    0.220
_exptl_absorpt_correction_T_max  n/a
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_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_meas      ?
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_refine_diff_density_min         -0.406
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_refine_ls_goodness_of_fit_obs   1.518
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_refine_ls_number_reflns         3815
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_refine_ls_restrained_S_obs      1.518
_refine_ls_R_factor_all          0.1248
_refine_ls_R_factor_obs          0.0767
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2316
_refine_ls_wR_factor_obs         0.1944
_reflns_number_observed          2593
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_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b007341psup1.cif
_cod_data_source_block           c2c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '131-133 C' was changed to
'405.1(10)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was
estimated.

'_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^)+(0.1000P)^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^)+(0.1000P)^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        5676.4(20)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7111125