Cubic Octanuclear Aluminum Fluoride Phosphonate†
Kratochvil, Jan; Necas, Marek; Petricek, Vaclav; Pinkas, Jiri; Inorganic Chemistry 45 (2006) 6562–6564; doi:10.1021/ic060344b

data_4332415
_publ_section_title
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 Cubic Octanuclear Aluminum Fluoride Phosphonate&#x2020;
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_journal_issue                   17
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6562
_journal_page_last               6564
_journal_paper_doi               10.1021/ic060344b
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C36 H178 Al8 F12 N12 O71 P12'
_chemical_formula_weight         2724.30
_chemical_name_systematic        ' ?'
_space_group_IT_number           83
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4'
_symmetry_space_group_name_H-M   'P 4/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.3885(3)
_cell_length_b                   17.3885(3)
_cell_length_c                   19.6855(3)
_cell_volume                     5952.11(17)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.97
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0882
_diffrn_reflns_av_sigmaI/netI    0.1266
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            79045
_diffrn_reflns_theta_full        28.63
_diffrn_reflns_theta_max         28.63
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    0.351
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.5196
_exptl_crystal_F_000             2519
_refine_diff_density_max         0.75
_refine_diff_density_min         -0.48
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    4.34
_refine_ls_goodness_of_fit_ref   2.70
_refine_ls_number_parameters     355
_refine_ls_number_reflns         7538
_refine_ls_R_factor_all          0.1780
_refine_ls_R_factor_gt           0.0810
_refine_ls_shift/su_max          0.0454
_refine_ls_shift/su_mean         0.0017
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0888
_reflns_number_gt                3009
_reflns_number_total             7538
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ic060344bsup1.cif
_cod_data_source_block           (I)
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'None' changed to 'none'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
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_cod_database_code               4332415