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_7010094
_publ_section_title
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 Selective oxygen capture by lithium aluminates: a solid state and
 theoretical structural study&#x200A;&#x2020;
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_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            'C35 H54 Al2 Li2 N2 O5'
_chemical_formula_weight         650.64
_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                109.870(10)
_cell_angle_beta                 91.58(2)
_cell_angle_gamma                114.210(10)
_cell_formula_units_Z            2
_cell_length_a                   12.333(3)
_cell_length_b                   13.439(3)
_cell_length_c                   14.021(4)
_cell_measurement_temperature    180(2)
_cell_volume                     1955.2(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8243
_diffrn_reflns_theta_full        54.99
_diffrn_reflns_theta_max         54.98
_diffrn_reflns_theta_min         4.01
_exptl_absorpt_coefficient_mu    0.972
_exptl_absorpt_correction_T_max  0.8294
_exptl_absorpt_correction_T_min  0.5103
_exptl_crystal_density_diffrn    1.105
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         4837
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.075
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0959P)^2^+2.0047P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1707
_refine_ls_wR_factor_ref         0.1766
_reflns_number_gt                4242
_reflns_number_total             4837
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b005897l.txt
_cod_data_source_block           rs9904
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7010094