Three-dimensional crystal structure of novel aluminophosphate PST-5 solved using a powder charge flipping method
Chang, Shuai; Jang, Hoi-Gu; Lee, Kwan-Young; Cho, Sung June; RSC Adv. 7 (2017) 38631–; doi:10.1039/C7RA05100J

data_7228884
_publ_section_title
;
 Three-dimensional crystal structure of novel aluminophosphate PST-5
 solved using a powder charge flipping method
;
_journal_issue                   61
_journal_name_full               'RSC Adv.'
_journal_page_first              38631
_journal_paper_doi               10.1039/C7RA05100J
_journal_volume                  7
_journal_year                    2017
_chemical_compound_source        'From Chonnam National University'
_chemical_formula_moiety         'C26.72 N6.68 O77.45 Si36'
_chemical_formula_structural     (SiO2)72
_chemical_formula_sum            'C26.72 N6.68 O77.45 Si36'
_chemical_formula_weight         2664.9
_chemical_name_common            PST-5
_chemical_name_systematic        ' aluminophosphate'
_space_group_IT_number           59
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      59
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.2796(7)
_cell_length_b                   36.643(3)
_cell_length_c                   10.8918(8)
_cell_measurement_temperature    293
_cell_volume                     4102.7(5)
_computing_cell_refinement       Jana2006
_computing_data_collection       Jana2006
_computing_data_reduction        Jana2006
_computing_molecular_graphics    VESTA
_computing_publication_material  jana2006
_computing_structure_refinement  Jana2006
_computing_structure_solution    pCF+Focus
_diffrn_ambient_temperature      293
_diffrn_detector                 scintillation_dectertors
_diffrn_measurement_device_type  Ge(111)_crystal_analyer
_diffrn_radiation_monochromator  DCM_Si(111)_crystal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.4862
_diffrn_source                   synchrotron
_diffrn_source_type              BL-9B_in_PAL
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.1572
_exptl_crystal_F_000             2661.3
_pd_char_colour                  white
_pd_char_particle_morphology     'planar morphology'
_pd_instr_location               ' 9B HRPD at Pohang Accelerator Laboratory '
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        124.500
_pd_meas_2theta_range_min        4.000
_pd_meas_number_of_points        12051
_pd_meas_scan_method             step
_pd_prep_cool_rate               0
_pd_prep_pressure                101.3
_pd_prep_temperature             293
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        124.5
_pd_proc_2theta_range_min        4.01
_pd_proc_ls_background_function  'Manual background'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0855
_pd_proc_ls_prof_wR_expected     0.0227
_pd_proc_ls_prof_wR_factor       0.1163
_pd_spec_mounting                'packed powder pellet'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              25.4
_pd_spec_size_equat              25.4
_pd_spec_size_thick              1
_refine_diff_density_max         0.96
_refine_diff_density_min         -0.99
_refine_ls_goodness_of_fit_all   5.12
_refine_ls_number_constraints    1
_refine_ls_number_parameters     117
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0981
_refine_ls_shift/su_max          0.0480
_refine_ls_shift/su_mean         0.0043
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.1340
_refine_ls_wR_factor_gt          0.1340
_cod_data_source_file            c7ra05100j1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P m m n'
_cod_database_code               7228884