Hydrothermal synthesis and characterization of new aluminophosphates with AlPO4-15 framework: A1.5[Al2P2O8.5(OH)0.5(H2O)]· xH2O (A = K or Rb) †
Devi, R. Nandini; Vidyasagar, K.; Journal of the Chemical Society, Dalton Transactions  (1999) 3841–; doi:10.1039/a904704b

data_7027598
_publ_section_title
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 Hydrothermal synthesis and characterization of new aluminophosphates with
 AlPO4-15 framework: A1.5[Al2P2O8.5(OH)0.5(H2O)]&#x00B7; xH2O
 (A&#x2005;=&#x2005;K or Rb)&#x200A;&#x2020;
;
_journal_issue                   21
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3841
_journal_paper_doi               10.1039/a904704b
_journal_year                    1999
_chemical_formula_sum            'Al2 H4 K1.5 O10.75 P2'
_chemical_formula_weight         350.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 101.7400(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.495(2)
_cell_length_b                   9.5589(8)
_cell_length_c                   9.4384(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     838.7(2)
_computing_cell_refinement       'CAD4 programs'
_computing_data_collection       'CAD4 programs'
_computing_data_reduction        MOLEN
_computing_molecular_graphics    ORTEP92
_computing_publication_material  `SHELXL-93`
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_measurement_method       2theta-omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54163
_diffrn_reflns_av_R_equivalents  0.0964
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1599
_diffrn_reflns_theta_max         69.85
_diffrn_reflns_theta_min         6.03
_diffrn_standards_decay_%        2%
_diffrn_standards_interval_time  '1 hour'
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    14.102
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.677
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.776
_exptl_crystal_description       'rectangular block shaped'
_exptl_crystal_F_000             698
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.683
_refine_diff_density_min         -1.040
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.127
_refine_ls_goodness_of_fit_obs   1.133
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         1514
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_restrained_S_obs      1.133
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_obs          0.0479
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0710P)^2^+5.0845P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1353
_refine_ls_wR_factor_obs         0.1252
_reflns_number_observed          1303
_reflns_number_total             1514
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            904704bsup1.cif
_cod_data_source_block           k1.5alpo
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0710P)^2^+5.0845P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0710P)^2^+5.0845P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        838.8(2)
_cod_original_formula_sum        'H4 Al2 K1.50 O10.75 P2'
_cod_database_code               7027598