Reversible Dehydration Behavior Reveals Coordinatively Unsaturated Metal Sites in Microporous Aluminum Phosphonates
Kinnibrugh, Tiffany L.; Bakhmutov, Vladimir I.; Clearfield, Abraham; Crystal Growth & Design 14 (2014) 4976–; doi:10.1021/cg5005215

data_4511976
_publ_section_title
;
 Reversible Dehydration Behavior Reveals Coordinatively Unsaturated Metal
 Sites in Microporous Aluminum Phosphonates
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4976
_journal_paper_doi               10.1021/cg5005215
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C9 H6 Al2 O9 P3'
_chemical_formula_sum            'C9 H6 Al2 O9 P3'
_chemical_formula_weight         405
_chemical_name_systematic        ' ?'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                98.870(4)
_cell_angle_beta                 105.9332(19)
_cell_angle_gamma                89.598(3)
_cell_formula_units_Z            2
_cell_length_a                   8.5943(3)
_cell_length_b                   4.97060(14)
_cell_length_c                   19.5499(6)
_cell_measurement_temperature    453
_cell_volume                     792.91(4)
_computing_cell_refinement       JANA2006
_computing_publication_material  JANA2006
_computing_structure_refinement  JANA2006
_computing_structure_solution    'Fox (Favre-Nicolin and Cerny, 2002)'
_diffrn_ambient_temperature      453
_diffrn_detector                 '12-analyzer detector system'
_diffrn_measurement_device       'diffractometer at APS 11-BM-B'
_diffrn_radiation_monochromator  'PSL DSM Si(111)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41397
_diffrn_source                   synchrotron
_diffrn_source_type              synchrotron
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details   JANA2006
_exptl_crystal_density_diffrn    1.6959
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             406
_pd_char_colour                  colourless
_pd_instr_location
; 
11-BM-B line diffractometer, APS, Argonne National Lab (USA)
;
_pd_meas_2theta_range_inc        0.001
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_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.001
_pd_proc_2theta_range_max        24.999
_pd_proc_2theta_range_min        1.101
_pd_proc_ls_background_function  '20 Chebyshev polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0888
_pd_proc_ls_prof_wR_expected     0.0748
_pd_proc_ls_prof_wR_factor       0.1140
_refine_ls_goodness_of_fit_all   1.52
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    45
_refine_ls_number_parameters     104
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          3.28
_refine_ls_shift/su_max          0.0346
_refine_ls_shift/su_mean         0.0060
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            cg5005215_si_006.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/saulius/struct/COD-crude-data--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 4511976.cif.
;
_cod_database_code               4511976