Unsolvated Al(C6F5)3: structural features and electronic interaction with ferrocene.
Chen, Jiawei; Chen, Eugene Y.-X.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 6105–6110; doi:10.1039/c5dt03895b

data_7037253
_publ_section_title
;
 Unsolvated Al(C6F5)3: structural features and electronic interaction with
 ferrocene.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6105
_journal_page_last               6110
_journal_paper_doi               10.1039/c5dt03895b
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C36 Al2 F30'
_chemical_formula_sum            'C36 Al2 F30'
_chemical_formula_weight         1056.32
_chemical_name_systematic        '[Al(C6F5)3]2'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
_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   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-10-04 deposited with the CCDC.
2015-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                91.372(2)
_cell_angle_beta                 92.041(2)
_cell_angle_gamma                109.371(2)
_cell_formula_units_Z            2
_cell_length_a                   11.2560(4)
_cell_length_b                   12.5872(5)
_cell_length_c                   13.6116(5)
_cell_measurement_reflns_used    9839
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      33.08
_cell_measurement_theta_min      2.57
_cell_volume                     1816.88(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART CCD Apex-II area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            85247
_diffrn_reflns_theta_full        35.91
_diffrn_reflns_theta_max         35.91
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.266
_exptl_absorpt_correction_T_max  0.8778
_exptl_absorpt_correction_T_min  0.8664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.931
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hexanes'
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         16955
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0695P)^2^+1.2215P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1394
_refine_ls_wR_factor_ref         0.1743
_reflns_number_gt                9499
_reflns_number_total             16955
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt03895b2.cif
_cod_data_source_block           ec109_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7037253--7037254.cif.
;
_cod_database_code               7037253