Construction of Larger Molecular Aluminophosphate Cages from the Cyclic Four-Ring Building Unit.
Chyba, Jan; Moravec, Zdenek; Necas, Marek; Mathur, Sanjay; Pinkas, Jiri; Inorganic chemistry 53 (2014) 3753–; doi:10.1021/ic500083a

data_4337995
_publ_section_title
;
 Construction of Larger Molecular Aluminophosphate Cages from the Cyclic
 Four-Ring Building Unit.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3753
_journal_paper_doi               10.1021/ic500083a
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C60 H164 Al6 O44 P10 Si16'
_chemical_formula_weight         2510.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 83.837(3)
_cell_angle_gamma                79.157(4)
_cell_formula_units_Z            1
_cell_length_a                   13.9640(4)
_cell_length_b                   17.0083(8)
_cell_length_c                   17.4120(7)
_cell_measurement_reflns_used    14697
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.2753
_cell_measurement_theta_min      2.9227
_cell_volume                     3570.8(3)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction Ltd, 2009)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction Ltd, 2009)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction Ltd, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.4353
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
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_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            41330
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.93
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.354
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39178
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis RED (Oxford Diffraction Ltd, 2009)'
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.886
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         11822
_refine_ls_number_restraints     427
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0702
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1542P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2290
_refine_ls_wR_factor_ref         0.2409
_reflns_number_gt                7332
_reflns_number_total             11822
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            comp-9_chyba25.cif
_cod_data_source_block           c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/rss-feeds/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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4337991--4337995.cif.
;
_cod_original_cell_volume        3570.8(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4337995