Cs2Al2P2O9: an exception to Löwenstein’s rule. Synthesis and characterization of a novel layered aluminophosphate containing linear Al‒O‒Al linkages
Huang, Qun; Hwu, Shiou-Jyh; Chemical Communications  (1999) 2343–; doi:10.1039/a907194f

data_7110706
_publ_contact_author
;
      Professor Hwu, Shiou-Jyh
      Department of Chemistry
      Clemson University
      Clemson, SC 29634-1905
      U.S.A.
;
_publ_section_title
;
 Cs2Al2P2O9: an exception to L\"owenstein&#x2019;s rule. Synthesis and
 characterization of a novel layered aluminophosphate containing linear
 Al--O--Al linkages
;
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_page_first              2343
_journal_paper_doi               10.1039/a907194f
_journal_year                    1999
_chemical_formula_sum            'Al2 Cs2 O9 P2'
_chemical_formula_weight         525.7
_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'
_atom_type_scat_source           'International Tables (Cromer & Waber, 1974)'
_audit_creation_method           'manual editing of form.cif'
_cell_angle_alpha                96.51(2)
_cell_angle_beta                 107.12(2)
_cell_angle_gamma                108.68(2)
_cell_formula_units_Z            1
_cell_length_a                   4.925(2)
_cell_length_b                   7.121(2)
_cell_length_c                   8.066(2)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      17.84
_cell_volume                     249.28(15)
_computing_cell_refinement       'Siemens P3 software 1976'
_computing_data_collection       'Siemens P3 software 1976'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXTL-Plus (Sheldrick, 1990)'
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Nicolet R3mV'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  1.00%
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2463
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.75
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.835
_exptl_absorpt_correction_T_max  0.8257
_exptl_absorpt_correction_T_min  0.6808
_exptl_absorpt_correction_type   Semi-empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.502
_exptl_crystal_density_meas      ?
_exptl_crystal_description       column
_exptl_crystal_F_000             238
_exptl_crystal_preparation
;
The crystal was mounted with epoxy onto the end of a glass fiber. 
;
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.052
_refine_diff_density_max         1.60
_refine_diff_density_min         -1.04
_refine_ls_extinction_coef       0.0008(4)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   1.36
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     71
_refine_ls_number_reflns         1110
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_obs          0.0235
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+0.0005F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.348
_refine_ls_wR_factor_obs         0.0345
_reflns_number_observed          1110
_reflns_number_total             2463
_reflns_observed_criterion       (F)>4\s(F)
_cod_data_source_file            907194fsup1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)+0.0005F^2^)' 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^(F)+0.0005F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        249.3(1)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'Cs2 Al2 P2 O9'
_cod_database_code               7110706
_reflns_number_unique            1158