Synthesis and Structure Determination of a Novel Layered Aluminophosphate Material Templated with 1-Phenylethylamine: [AlPO4(OH)](NH3C2H4C6H5)
Dorner, Robert W.; Deifallah, Malek; Coombes, David S.; Catlow, C. R. A.; Corà, Furio; Chemistry of Materials 19 (2007) 2261–; doi:10.1021/cm070106u

data_4001358
_publ_section_title
;
 Synthesis and Structure Determination of a Novel Layered Aluminophosphate
 Material Templated with 1-Phenylethylamine:&#x00A0;
 [AlPO4(OH)](NH3C2H4C6H5)
;
_journal_issue                   9
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2261
_journal_paper_doi               10.1021/cm070106u
_journal_volume                  19
_journal_year                    2007
_chemical_formula_moiety         'C32 H52 Al4 N4 O20 P4'
_chemical_formula_sum            'C32 H52 Al4 N4 O20 P4'
_chemical_formula_weight         1044.60
_chemical_name_systematic        '[AlPO4(OH)](NH3C2H4C6H5)'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
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_atom_sites_solution_primary     direct
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_audit_creation_method           CRYSTALS_ver_12.39
_cell_angle_alpha                90
_cell_angle_beta                 94.600(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   39.063(10)
_cell_length_b                   5.3131(13)
_cell_length_c                   9.677(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    120
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2001.9(8)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_molecular_graphics    'CAMERON (Watkin et al 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68690
_diffrn_reflns_av_R_equivalents  0.052
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_diffrn_reflns_limit_h_min       -58
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_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12131
_diffrn_reflns_theta_full        28.930
_diffrn_reflns_theta_max         31.108
_diffrn_reflns_theta_min         3.034
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.368
_exptl_absorpt_correction_T_max  0.9890
_exptl_absorpt_correction_T_min  0.9818
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_description       plate
_exptl_crystal_F_000             1088
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_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.53
_refine_diff_density_min         -1.05
_refine_ls_extinction_method     None
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_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         1723
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method= Quasi-Unit weights 
 W = 1.0 or 1./2F 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1281
_refine_ls_wR_factor_gt          0.0721
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_reflns_limit_h_max              57
_reflns_limit_h_min              -58
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                1723
_reflns_number_total             3336
_reflns_threshold_expression     I>3.00u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.4689(15)
_oxford_structure_analysis_title 'LayeredMaterial in C2/c'
_cod_data_source_file            cm070106usi20070111_035909.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2001.9(9)
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_database_code               4001358