Selective oxygen capture by lithium aluminates: a solid state and theoretical structural study †
Armstrong, David R.; Davies, Robert P.; Linton, David J.; Schooler, Paul; Shields, Gregory P.; Snaith, Ronald; Wheatley, Andrew E. H.; Journal of the Chemical Society, Dalton Transactions  (2000) 4304–; doi:10.1039/b005897l

data_7010096
_publ_section_title
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 Selective oxygen capture by lithium aluminates: a solid state and
 theoretical structural study&#x200A;&#x2020;
;
_journal_issue                   23
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4304
_journal_paper_doi               10.1039/b005897l
_journal_year                    2000
_chemical_formula_sum            'C52 H66 Al2 Li2 N2 O4'
_chemical_formula_weight         850.91
_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
_cell_angle_alpha                108.20(3)
_cell_angle_beta                 101.91(3)
_cell_angle_gamma                108.08(3)
_cell_formula_units_Z            1
_cell_length_a                   9.787(5)
_cell_length_b                   11.779(5)
_cell_length_c                   14.112(3)
_cell_measurement_reflns_used    10374
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.022
_cell_measurement_theta_min      0.998
_cell_volume                     1383.8(11)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8491
_diffrn_reflns_theta_max         26.10
_diffrn_reflns_theta_min         3.62
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.021
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.045
_refine_ls_goodness_of_fit_obs   1.267
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5395
_refine_ls_number_restraints     174
_refine_ls_restrained_S_all      1.062
_refine_ls_restrained_S_obs      1.279
_refine_ls_R_factor_all          0.1940
_refine_ls_R_factor_obs          0.1029
_refine_ls_shift/esd_max         0.013
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1860P)^2^+0.3539P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3447
_refine_ls_wR_factor_obs         0.2837
_reflns_number_observed          2530
_reflns_number_total             5395
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b005897l.txt
_cod_data_source_block           rs9934
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1860P)^2^+0.3539P] 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^)+(0.1860P)^2^+0.3539P] 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        1383.8(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7010096