An Aliphatic Solvent-Soluble Lithium Salt of the Perhalogenated Weakly Coordinating Anion [Al(OC(CCl3)(CF3)2)4](.).
Zheng, Xin; Zhang, Zaichao; Tan, Gengwen; Wang, Xinping; Inorganic chemistry 55 (2016) 1008–1010; doi:10.1021/acs.inorgchem.5b02674

data_4344713
_publ_section_title
;
 An Aliphatic Solvent-Soluble Lithium Salt of the Perhalogenated Weakly
 Coordinating Anion [Al(OC(CCl3)(CF3)2)4](.).
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1008
_journal_page_last               1010
_journal_paper_doi               10.1021/acs.inorgchem.5b02674
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C16 Al F36 Li O4'
_chemical_formula_sum            'C16 Al F36 Li O4'
_chemical_formula_weight         974.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.988(3)
_cell_length_b                   13.495(4)
_cell_length_c                   21.085(7)
_cell_measurement_reflns_used    4696
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.02
_cell_measurement_theta_min      2.45
_cell_volume                     2842.0(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX DUO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0727
_diffrn_reflns_av_sigmaI/netI    0.0918
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18425
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.338
_exptl_absorpt_correction_T_max  0.9203
_exptl_absorpt_correction_T_min  0.8996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.259
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.131
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.7(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         6486
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.1311
_refine_ls_R_factor_gt           0.0757
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1264P)^2^+0.7408P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1952
_refine_ls_wR_factor_ref         0.2225
_reflns_number_gt                3981
_reflns_number_total             6486
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02674_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/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 
;
_cod_original_cell_volume        2842.0(16)
_cod_original_sg_symbol_H-M      'P2(1)2(1)2(1) '
_cod_database_code               4344713