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_4511975
_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         'C6 H5 Al1 O6 P2'
_chemical_formula_sum            'C6 H5 Al O6 P2'
_chemical_formula_weight         262
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_b                   8.76433(10)
_cell_length_c                   10.10872(10)
_cell_measurement_temperature    295
_cell_volume                     843.185(16)
_computing_cell_refinement       JANA2006
_computing_publication_material  JANA2006
_computing_structure_refinement  JANA2006
_computing_structure_solution
'TOPAS v4.2, Charge Flipping(Oszlanyi and Suto, 2004)'
_diffrn_ambient_temperature      295
_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     0.41241
_diffrn_source                   synchrotron
_diffrn_source_type              synchrotron
_exptl_absorpt_coefficient_mu    0.148
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details   JANA2006
_exptl_crystal_density_diffrn    2.0635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             528
_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_proc_2theta_range_min        2.001
_pd_proc_ls_background_function  '20 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0795
_pd_proc_ls_prof_wR_expected     0.0770
_pd_proc_ls_prof_wR_factor       0.0970
_refine_ls_goodness_of_fit_all   1.36
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    23
_refine_ls_number_parameters     87
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          3.86
_refine_ls_shift/su_max          0.0295
_refine_ls_shift/su_mean         0.0033
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            cg5005215_si_003.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 4511975.cif.
;
_cod_original_sg_symbol_Hall     '-P 2ycb'
_cod_original_formula_sum        'C6 H5 Al1 O6 P2'
_cod_database_code               4511975