Novel aluminophosphate Na~6~[Al~3~P~5~O~20~] with the original microporous crystal structure established in the study of a pseudomerohedric microtwin
Yakubovich, Olga V.; Kiriukhina, Galina V.; Volkov, Anatoliy S.; Dimitrova, Olga V.; Borovikova, Elena Yu.; Acta Crystallographica Section B 77 (2021) –; doi:10.1107/S2052520621001785

data_2108789
_publ_section_title
;
 Novel aluminophosphate Na~6~[Al~3~P~5~O~20~] with the original
 microporous crystal structure established in the study of a
 pseudomerohedric microtwin
;
_journal_coeditor_code           JE5036SUP1
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520621001785
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'Na6 [Al3 P5 O20)]'
_chemical_formula_moiety         'Al3 Na6 O20 P5'
_chemical_formula_sum            'Al3 Na6 O20 P5'
_chemical_formula_weight         693.73
_chemical_name_common            'Sodium aluminophosphate'
_chemical_name_systematic        'Sodium aluminophosphate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90.063(9)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   18.631(4)
_cell_length_b                   37.410(9)
_cell_length_c                   9.2720(8)
_cell_measurement_reflns_used    18259
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.616
_cell_measurement_theta_min      2.909
_cell_volume                     6462(2)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_structure_refinement  'SHELXL2014 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.063
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Agilent Xcalibur Sapphire3'
_diffrn_measurement_method       /w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            54144
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_min         2.934
_diffrn_source                   'Enhance X-ray Source'
_exptl_absorpt_coefficient_mu    1.011
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.899
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.852
_exptl_crystal_description       isometric
_exptl_crystal_F_000             5440
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.099
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         9150
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0670
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0060P)^2^+200.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1501
_refine_ls_wR_factor_ref         0.1516
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8598
_reflns_number_total             9150
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            je5036sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2108789
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.876
_shelx_estimated_absorpt_t_max   0.888
_exptl_absorpt_special_details
;
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model

CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_shelx_res_checksum              89367
_shelx_hkl_checksum              98673
_cod_database_fobs_code 2108789