#------------------------------------------------------------------------------
#$Date: 2017-10-11 17:55:10 +0300 (Wed, 11 Oct 2017) $
#$Revision: 201916 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/77/9007702.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9007702
loop_
_publ_author_name
'Aubert, Emmanuel'
'Porcher, Florence'
'Souhassou, Mohamed'
'Lecomte, Claude'
_publ_section_title
;
 Characterization of intra-framework and guest/host interactions
 in the AlPO~4~-15 molecular sieve by charge-density analysis
 Note: zeolite
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   6
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              687
_journal_page_last               700
_journal_paper_doi               10.1107/S0108768103017075
_journal_volume                  59
_journal_year                    2003
_chemical_formula_moiety         'H3 Al2 O10 P2, H4 N, H2 O'
_chemical_formula_structural     NH4AL2(OH)(H2O)(PO4)2,H20
_chemical_formula_sum            'Al2 H9 N O11 P2'
_chemical_formula_weight         314.98
_chemical_name_common            AlPO~4~-15
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           in-house
_cell_angle_alpha                90.00
_cell_angle_beta                 103.580(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5560(10)
_cell_length_b                   9.5630(10)
_cell_length_c                   9.6150(10)
_cell_measurement_temperature    115.0(10)
_cell_volume                     854.093
_computing_cell_refinement       'HKL2000 (Otwinowski et al.,2000)'
_computing_data_collection       'Nonius Kappa'
_computing_data_reduction        'DREAD (Blessing,1989)'
_computing_structure_refinement  'MoPro (Guillot et al., 2001)'
_computing_structure_solution    'Nrcvax (Gabe et al., 1989)'
_diffrn_ambient_temperature      115
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            145662
_diffrn_reflns_theta_full        46
_diffrn_reflns_theta_max         49
_diffrn_reflns_theta_min         3
_exptl_absorpt_coefficient_mu    0.76
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Absorb, (DeTitta, 1985)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       '12-faced polyhedron'
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.20
_refine_ls_extinction_coef       870
_refine_ls_extinction_expression 'Becker & Coppens 1974'
_refine_ls_extinction_method     Becker-Coppens
_refine_ls_goodness_of_fit_all   1.652
_refine_ls_goodness_of_fit_ref   1.652
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         4725
_refine_ls_R_factor_all          0.0102
_refine_ls_R_factor_gt           0.0102
_refine_ls_shift/su_max          0.09
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0066
_refine_ls_wR_factor_ref         0.0066
_reflns_number_gt                8561
_reflns_number_total             8561
_reflns_threshold_expression     'I > 0 u(I)'
_cod_duplicate_entry             2104014
_cod_original_formula_sum        'P2 Al2 O11 N H9'
_cod_database_code               9007702
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
P1 0.00269 0.00301 0.00288 -0.00020 0.00065 0.00016
P2 0.00267 0.00285 0.00263 -0.00014 0.00011 0.00001
Al1 0.00293 0.00345 0.00288 -0.00011 0.00044 -0.00014
Al2 0.00298 0.00359 0.00296 -0.00019 0.00015 -0.00008
O1 0.00301 0.00517 0.00459 -0.00106 0.00085 -0.00055
O2 0.00466 0.00528 0.00497 -0.00086 0.00184 0.00185
O3 0.00417 0.00584 0.00276 -0.00048 0.00078 0.00070
O4 0.00487 0.00320 0.00516 0.00068 0.00190 0.00029
O5 0.00297 0.00675 0.00437 -0.00015 -0.00006 0.00136
O6 0.00481 0.00359 0.00418 -0.00141 -0.00003 0.00027
O7 0.00580 0.00403 0.00469 -0.00013 0.00129 -0.00189
O8 0.00518 0.00585 0.00250 0.00006 -0.00058 -0.00055
O9 0.00413 0.00453 0.00448 -0.00044 0.00098 0.00059
O10 0.00491 0.00631 0.00889 -0.00198 0.00084 0.00096
O11 0.01051 0.00863 0.00823 0.00091 0.00336 -0.00036
N 0.00693 0.00947 0.00683 0.00152 0.00134 0.00044
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
P1 0.30112 0.53295 0.15134 0.00286
P2 0.79455 0.80891 0.13625 0.00280
Al1 0.61377 0.53762 0.12775 0.00313
Al2 0.39303 0.22976 0.18478 0.00327
O1 0.45676 0.58656 0.20305 0.00426
O2 0.19288 0.62927 0.19356 0.00485
O3 0.26278 0.52050 -0.01400 0.00426
O4 0.28927 0.38662 0.21529 0.00429
O5 0.95422 0.76935 0.16548 0.00485
O6 0.77919 0.95029 0.20925 0.00437
O7 0.70821 0.69936 0.19652 0.00483
O8 0.73961 0.82479 -0.02469 0.00476
O9 0.49666 0.36443 0.05453 0.00439
O10 0.50018 0.06728 0.14699 0.00683
O11 0.31887 0.85681 0.03809 0.00893
N 0.98742 0.30853 0.10266 0.00779
H1 0.56080 0.29840 0.02060 0.00840
H2 0.44490 -0.00980 0.09920 0.01300
H3 0.59610 0.03630 0.18890 0.01300
H4 0.26680 0.85870 0.11180 0.01500
H5 0.26500 0.90900 -0.04090 0.01450
H6 0.99880 0.27800 0.00660 0.01300
H7 0.89750 0.36520 0.08980 0.01440
H8 0.99100 0.22610 0.16710 0.01300
H9 0.07560 0.36340 0.14660 0.01300
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0657 0.0525 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0066 0.0034 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0114 0.0062 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1039 0.0959 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 P1 O2 1.555 1.555 112.360(10) y
O1 P1 O3 1.555 1.555 109.530(10) y
O1 P1 O4 1.555 1.555 109.190(10) y
O2 P1 O3 1.555 1.555 108.100(10) y
O2 P1 O4 1.555 1.555 109.090(10) y
O3 P1 O4 1.555 1.555 108.500(10) y
O5 P2 O6 1.555 1.555 109.220(10) y
O5 P2 O7 1.555 1.555 111.340(10) y
O5 P2 O8 1.555 1.555 107.600(10) y
O6 P2 O7 1.555 1.555 108.050(10) y
O6 P2 O8 1.555 1.555 109.140(10) y
O7 P2 O8 1.555 1.555 111.470(10) y
O1 Al1 O7 1.555 1.555 91.200(10) y
O1 Al1 O9 1.555 1.555 84.920(10) y
O1 Al1 O3 1.555 3.665 166.580(10) y
O1 Al1 O9 1.555 3.665 85.290(10) y
O7 Al1 O9 1.555 1.555 176.020(10) y
O7 Al1 O3 1.555 3.665 97.860(10) y
O7 Al1 O9 1.555 3.665 91.940(10) y
O9 Al1 O3 1.555 3.665 85.810(10) y
O9 Al1 O9 1.555 3.665 86.850(10) y
O3 Al1 O9 3.665 3.665 84.520(10) y
O7 Al1 O6 1.555 2.645 87.020(10) y
O6 Al1 O3 2.645 3.665 93.540(10) y
O6 Al1 O1 2.645 1.555 96.820(10) y
O6 Al1 O9 2.645 1.555 94.320(10) y
O6 Al1 O9 2.645 3.665 177.660(10) y
O4 Al2 O9 1.555 1.555 86.860(10) y
O4 Al2 O10 1.555 1.555 178.320(10) y
O4 Al2 O2 1.555 2.545 89.260(10) y
O4 Al2 O8 1.555 3.665 94.200(10) y
O9 Al2 O10 1.555 1.555 91.980(10) y
O9 Al2 O2 1.555 2.545 174.810(10) y
O9 Al2 O8 1.555 3.665 90.200(10) y
O10 Al2 O2 1.555 2.545 91.970(10) y
O2 Al2 O8 2.545 3.665 93.520(10) y
O5 Al2 O2 2.645 2.545 90.030(10) y
O5 Al2 O4 2.645 1.555 93.740(10) y
O5 Al2 O10 2.645 1.555 87.400(10) y
O8 Al2 O5 3.665 2.645 171.340(10) y
O5 Al2 O9 2.645 1.555 86.790(10) y
O10 Al2 O8 1.555 3.665 84.590(10) y
P1 O1 Al1 1.555 1.555 126.330(10) y
P1 O3 Al1 1.555 3.665 126.340(10) y
P2 O5 Al2 1.555 2.655 140.350(10) y
P2 O7 Al1 1.555 1.555 134.800(10) y
P1 O2 Al2 1.555 2.555 157.120(10) y
P1 O4 Al2 1.555 1.555 125.240(10) y
P2 O6 Al1 1.555 2.655 133.180(10) y
P2 O8 Al2 1.555 3.665 146.640(10) y
Al1 O9 Al1 1.555 3.665 93.150(10) y
Al1 O9 Al2 1.555 1.555 124.630(10) y
Al2 O9 Al1 1.555 3.665 123.190(10) y
Al1 O9 H1 1.555 1.555 107.6(3) y
Al2 O9 H1 1.555 1.555 102.2(3) y
H1 O9 Al1 1.555 3.665 104.2(2) y
Al2 O10 H2 1.555 1.555 116.7(3) y
Al2 O10 H3 1.555 1.555 131.6(2) y
H2 O10 H3 1.555 1.555 109.2(4) y
H4 O11 H5 1.555 1.555 107.6(3) y
H6 N H7 1.555 1.555 108.7(3) y
H6 N H8 1.555 1.555 110.4(4) y
H6 N H9 1.555 1.555 106.3(3) y
H7 N H8 1.555 1.555 114.1(3) y
H7 N H9 1.555 1.555 112.5(3) y
H8 N H9 1.555 1.555 104.5(3) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P1 O1 1.555 1.5410(2) y
P1 O2 1.555 1.5101(2) y
P1 O3 1.555 1.5498(2) y
P1 O4 1.555 1.5433(2) y
P2 O5 1.555 1.5326(2) y
P2 O6 1.555 1.5461(2) y
P2 O7 1.555 1.5293(2) y
P2 O8 1.555 1.5204(2) y
Al1 O1 1.555 1.8721(3) y
Al1 O3 3.665 1.8716(3) y
Al1 O6 2.645 1.8567(2) y
Al1 O7 1.555 1.8342(2) y
Al1 O9 1.555 2.0300(3) y
Al1 O9 3.665 2.0479(3) y
Al2 O2 2.545 1.8485(2) y
Al2 O4 1.555 1.8590(2) y
Al2 O5 2.645 1.8330(2) y
Al2 O8 3.665 1.8254(2) y
Al2 O9 1.555 2.1886(3) y
Al2 O10 1.555 1.9415(3) y
O9 H1 1.555 0.987(5) y
O10 H2 1.555 0.959(5) y
O10 H3 1.555 0.958(4) y
O11 H4 1.555 0.957(4) y
O11 H5 1.555 0.953(4) y
N H6 1.555 0.999(4) y
N H7 1.555 0.999(4) y
N H8 1.555 0.998(4) y
N H9 1.555 0.998(4) y