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_4511974
_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 O10 P3'
_chemical_formula_sum            'C9 H6 Al2 O10 P3'
_chemical_formula_weight         421
_chemical_name_systematic        ' ?'
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.535(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   38.1861(11)
_cell_length_b                   5.00418(10)
_cell_length_c                   8.3810(2)
_cell_measurement_temperature    295
_cell_volume                     1563.35(7)
_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     0.42463
_diffrn_source                   synchrotron
_diffrn_source_type              synchrotron
_exptl_absorpt_coefficient_mu    0.135
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details   JANA2006
_exptl_crystal_density_diffrn    1.7882
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             844
_pd_char_colour                  colourless
_pd_instr_location
; 
11-BM-B line diffractometer, APS, Argonne National Lab (USA)
;
_pd_meas_2theta_range_inc        0.001
_pd_meas_2theta_range_max        49.996
_pd_meas_2theta_range_min        0.500
_pd_meas_number_of_points        49497
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.001
_pd_proc_2theta_range_max        33.999
_pd_proc_2theta_range_min        1.001
_pd_proc_ls_background_function  '21 Chebyshev polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.1383
_pd_proc_ls_prof_wR_expected     0.1016
_pd_proc_ls_prof_wR_factor       0.1762
_refine_ls_goodness_of_fit_all   1.74
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    39
_refine_ls_number_parameters     75
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          10.74
_refine_ls_shift/su_max          0.0491
_refine_ls_shift/su_mean         0.0032
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            cg5005215_si_004.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 4511974.cif.
;
_cod_original_cell_volume        1563.34(7)
_cod_database_code               4511974