Solid-State Synthesis and Characterization of Novel Aluminophosphates, A3Al2P3O12 (A = Na, K, Rb, Tl): Influence of A+ Ions on the Coordination of Aluminum
R. Nandini Devi; K. Vidyasagar; Inorganic Chemistry 39 (2000) 2391–2396; doi:10.1021/ic991395u

data_4320995
_publ_section_title
;
 Solid-State Synthesis and Characterization of Novel Aluminophosphates,
 A3Al2P3O12 (A = Na, K, Rb, Tl): Influence of A+ Ions on the Coordination
 of Aluminum
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2391
_journal_page_last               2396
_journal_paper_doi               10.1021/ic991395u
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'Al2 O12 P3 Tl3'
_chemical_formula_weight         951.91
_chemical_name_systematic
; 
 ? 
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_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.1478(15)
_cell_length_b                   10.396(3)
_cell_length_c                   17.787(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1136.8(5)
_computing_cell_refinement       'CAD4 prograns'
_computing_data_collection       'CAD4 prograns'
_computing_data_reduction        MoLEN
_computing_molecular_graphics    ORTEP92
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1037
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        2%
_diffrn_standards_interval_time  '1 hour'
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    43.025
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    5.562
_exptl_crystal_description       'needle shaped'
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.207
_refine_diff_density_min         -1.335
_refine_diff_density_rms         0.263
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(3)
_refine_ls_extinction_coef       0.00007(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.172
_refine_ls_goodness_of_fit_obs   1.330
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         1037
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.172
_refine_ls_restrained_S_obs      1.329
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_obs          0.0275
_refine_ls_shift/esd_max         -2.589
_refine_ls_shift/esd_mean        0.330
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0268P)^2^+1.4020P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0684
_refine_ls_wR_factor_obs         0.0609
_reflns_number_observed          683
_reflns_number_total             1037
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic991395u_3.cif
_cod_data_source_block           Tl3Al2P3O12
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0268P)^2^+1.4020P] 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^)+(0.0268P)^2^+1.4020P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4320995