Co-templating and modelling in the rational synthesis of zeolitic solids.
Castro, Maria; Garcia, Raquel; Warrender, Stewart J; Slawin, Alexandra M Z; Wright, Paul A; Cox, Paul A; Fecant, Antoine; Mellot-Draznieks, Caroline; Bats, Nicolas; Chemical communications (Cambridge, England)  (2007) 3470–3472; doi:10.1039/b705377k

data_7102091
_publ_section_title
;
 Co-templating and modelling in the rational synthesis of zeolitic
 solids.
;
_journal_issue                   33
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3470
_journal_page_last               3472
_journal_paper_doi               10.1039/b705377k
_journal_year                    2007
_chemical_formula_moiety
'(Al24 O96 P18.50 Si5.50).1.8(C8 H20 N).1.8(C10 H22 N4).11(H2 O)'
_chemical_formula_sum            'C32.4 H97.6 Al24 N9 O107 P18.5 Si5.5'
_chemical_formula_weight         3700.55
_chemical_name_systematic
;
?
;
_space_group_IT_number           85
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_atom_sites_solution_hydrogens   noref
_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                90.00
_cell_formula_units_Z            1
_cell_length_a                   18.656(15)
_cell_length_b                   18.656(15)
_cell_length_c                   9.378(7)
_cell_measurement_reflns_used    4294
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      25.3491
_cell_measurement_theta_min      1.5414
_cell_volume                     3264(4)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2004)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '\o scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2217
_diffrn_reflns_av_sigmaI/netI    0.1319
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            22423
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.578
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.0566
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             1878
_exptl_crystal_size_max          0.0300
_exptl_crystal_size_mid          0.0280
_exptl_crystal_size_min          0.0100
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2985
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.1581
_refine_ls_R_factor_gt           0.1027
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0914P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1940
_refine_ls_wR_factor_ref         0.2180
_reflns_number_gt                2057
_reflns_number_total             2985
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b705377k.txt
_cod_data_source_block           SAPO-STA7
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P4/n
_cod_original_formula_sum        'C32.40 H97.60 Al24 N9 O107 P18.50 Si5.50'
_cod_database_code               7102091