Group 13 decamethylmetallocenium cations
Macdonald, Charles L. B.; Gorden, John D.; Voigt, Andreas; Filipponi, Silvia; Cowley, Alan H.; Dalton Transactions  (2008) 1161–1176; doi:10.1039/b716220k

data_7003447
_publ_section_title
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 Group 13 decamethylmetallocenium cations
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_journal_issue                   9
_journal_name_full               'Dalton Transactions'
_journal_page_first              1161
_journal_page_last               1176
_journal_paper_doi               10.1039/b716220k
_journal_year                    2008
_chemical_formula_moiety         '[c20 h30 al][alcl4]'
_chemical_formula_sum            'C20 H30 Al2 Cl4'
_chemical_formula_weight         466.20
_chemical_melting_point          396.6(5)
_chemical_name_common
;
decamethylaluminocenium tetrachloroaluminate
;
_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                85.7100(7)
_cell_angle_beta                 83.6011(8)
_cell_angle_gamma                84.7879(7)
_cell_formula_units_Z            4
_cell_length_a                   7.75480(10)
_cell_length_b                   17.3747(3)
_cell_length_c                   18.0806(4)
_cell_measurement_reflns_used    32448
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.99
_cell_volume                     2405.79(7)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'sir92(altomare et al, 1993)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  '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  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32448
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.970
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         8499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.771
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0497P)^2^+2.7586P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1219
_reflns_number_gt                6324
_reflns_number_total             8499
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b716220k.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '123-124C' was changed to '396.6(5)'
- it was converted from degrees Celsius(C) to Kelvins(K), the average
value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
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_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7003447