An Efficient, Single-Source Molecular Precursor to Silicoaluminophosphates
Kyle L. Fujdala; T. Don Tilley; Journal of the American Chemical Society 123 (2001) 10133–10134; doi:10.1021/ja0167295

data_4115724
_publ_section_title
;
 An Efficient, Single-Source Molecular Precursor to
 Silicoaluminophosphates
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10133
_journal_page_last               10134
_journal_paper_doi               10.1021/ja0167295
_journal_volume                  123
_journal_year                    2001
_chemical_formula_moiety         'C53 H120 Al2 O20 P2 Si3'
_chemical_formula_sum            'C53 H120 Al2 O20 P2 Si3'
_chemical_formula_weight         1277.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                96.372(3)
_cell_angle_beta                 109.630(3)
_cell_angle_gamma                102.714(3)
_cell_formula_units_Z            2
_cell_length_a                   14.160(2)
_cell_length_b                   14.665(3)
_cell_length_c                   20.321(3)
_cell_measurement_reflns_used    1426
_cell_measurement_temperature    155(2)
_cell_measurement_theta_max      23.25
_cell_measurement_theta_min      1.75
_cell_volume                     3797.7(11)
_computing_cell_refinement       'Siemans SAINT'
_computing_data_collection       'Siemans SMART'
_computing_data_reduction        'Siemans SAINT'
_computing_molecular_graphics    SHELXTL-XP
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      155(2)
_diffrn_measurement_device       SMART-CCD
_diffrn_measurement_method       \w-scans
_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  0.1010
_diffrn_reflns_av_sigmaI/netI    0.3609
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17182
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.742
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.740
_refine_ls_goodness_of_fit_obs   1.054
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         10267
_refine_ls_number_restraints     234
_refine_ls_restrained_S_all      0.767
_refine_ls_restrained_S_obs      1.066
_refine_ls_R_factor_all          0.2189
_refine_ls_R_factor_obs          0.0582
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0267P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1192
_refine_ls_wR_factor_obs         0.0890
_reflns_number_observed          3438
_reflns_number_total             10392
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja0167295_s2.cif
_cod_data_source_block           SAPOX
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0267P)^2^+0.0000P] 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^)+(0.0267P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4115724