Application of NMR crystallography to the determination of the mechanism of charge-balancing in organocation-templated AlPO STA-2
Seymour, Valerie R.; Eschenroeder, Eike C. V.; Castro, Maria; Wright, Paul A.; Ashbrook, Sharon E.; CrystEngComm 15 (2013) 8668–; doi:10.1039/c3ce40965a

data_7210925
_publ_section_title
;
 Application of NMR crystallography to the determination of the mechanism
 of charge-balancing in organocation-templated AlPO STA-2
;
_journal_issue                   43
_journal_name_full               CrystEngComm
_journal_page_first              8668
_journal_paper_doi               10.1039/c3ce40965a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         '6(Al2 O8.33 P2), C15.98 H24 N4'
_chemical_formula_sum            'C16 H24 Al12 N4 O50 P12'
_chemical_formula_weight         1767.23
_chemical_name_common            'AlPO STA-2, as-prepared'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   13.0310(6)
_cell_length_b                   13.0310(6)
_cell_length_c                   29.4980(16)
_cell_measurement_reflns_used    1071
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.1
_cell_measurement_theta_min      21.3
_cell_volume                     4337.9(4)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r2 (Rigaku, 2009)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r2 (Rigaku, 2009)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r2 (Rigaku, 2009)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 22.2222
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
;
Rigaku Saturn92 (2x2 bin mode)
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1636
_diffrn_reflns_av_sigmaI/netI    0.0822
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            20137
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         68.07
_diffrn_reflns_theta_min         21.9
_exptl_absorpt_coefficient_mu    6.368
_exptl_absorpt_correction_T_max  0.826
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.029
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2820.0
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.176
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.250
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         1760
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.250
_refine_ls_R_factor_all          0.1716
_refine_ls_R_factor_gt           0.1126
_refine_ls_shift/su_max          0.067
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2973
_refine_ls_wR_factor_ref         0.3568
_reflns_number_gt                1145
_reflns_number_total             1760
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3ce40965a.cif
_cod_data_source_block           cc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        4337.89(4)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7210925