#------------------------------------------------------------------------------
#$Date: 2017-02-13 17:46:56 +0200 (Mon, 13 Feb 2017) $
#$Revision: 192027 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/00/2010097.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2010097
loop_
_publ_author_name
'Chippindale, A.M.'
'Powell, A.V.'
'Jones, R.H.'
'Thomas, J.M.'
'Cheetham, A.K.'
'Huo, Q.'
'Xu, R.'
_publ_section_title
;
 A three-dimensional framework aluminophosphate
 (CH₃NH₃)⁺[Al₃P₃O₁₃H]^{-^}
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1537
_journal_page_last               1540
_journal_paper_doi               10.1107/S0108270194003537
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C1 H7 Al3 N1 O13 P3'
_chemical_formula_sum            'C H7 Al3 N O13 P3'
_chemical_formula_weight         414.93
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
_symmetry_space_group_name_H-M   'P c a b'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   10.281(2)
_cell_length_b                   13.844(3)
_cell_length_c                   17.064(5)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      16.5
_cell_measurement_theta_min      15.1
_cell_volume                     2428.7(10)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2803
_diffrn_reflns_theta_max         23
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    76.48
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  .89
_exptl_absorpt_correction_type   sphere
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    2.270
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.48
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.38
_refine_ls_number_parameters     190
_refine_ls_number_reflns         1343
_refine_ls_R_factor_obs          0.0476
_refine_ls_shift/esd_max         0.004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'Chebyshev, three term polynomial'
_refine_ls_wR_factor_obs         0.0456
_reflns_number_observed          1343
_reflns_number_total             1683
_reflns_observed_criterion       I>1.5\s(I)
_cod_data_source_file            du1073.cif
_cod_data_source_block           du1073_structure_1_of_1
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '?' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-13
;
_cod_original_cell_volume        2428.72
_cod_original_sg_symbol_Hall     '-P 2bc -2ac'
_cod_original_formula_sum        'C1 H7 Al3 N1 O13 P3'
_cod_database_code               2010097
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2-y,1/2+z
1/2-x,y,1/2+z
1/2+x,1/2-y,z
-x,-y,-z
x,1/2+y,1/2-z
1/2+x,-y,1/2-z
1/2-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
P(1) .36760(10) .25328(9) .20387(7) .0108 1.0000
P(2) .12630(10) .46013(9) .33711(7) .0109 1.0000
P(3) .62930(10) .43332(8) .41973(7) .0093 1.0000
Al(1) .32980(10) .47890(10) .19812(8) .0108 1.0000
Al(2) .37490(10) .56170(10) .39344(8) .0102 1.0000
Al(3) .12190(10) .24140(10) .30632(8) .0126 1.0000
O(1) .3270(3) .3531(2) .1774(2) .0179 1.0000
O(2) .1182(4) .3512(2) .3555(2) .0261 1.0000
O(3) .4036(3) .5182(2) .2892(2) .0144 1.0000
O(4) .3587(3) .6857(2) .3650(2) .0174 1.0000
O(5) .2204(3) .5024(3) .3959(2) .0160 1.0000
O(6) .1685(3) .4763(2) .2530(2) .0137 1.0000
O(7) .5333(3) .5167(2) .4155(2) .0147 1.0000
O(8) .0771(3) .1529(2) .3726(2) .0169 1.0000
O(9) .3502(3) .5991(2) .4967(2) .0141 1.0000
O(10) .2606(3) .5375(2) .1149(2) .0142 1.0000
O(11) .2779(3) .2193(3) .2703(2) .0218 1.0000
O(12) -.0054(3) .5047(3) .3513(2) .0167 1.0000
O(13) .0076(3) .2450(3) .2325(2) .0194 1.0000
N(1) .4452(7) .6379(6) -.0060(4) .0641 1.0000
C(1) .3960(10) .7386(7) -.0152(6) .0725 1.0000
H(1) .4621(7) .6078(6) -.0563(4) .1000 1
H(2) .5282(7) .6405(6) .0245(4) .1000 1
H(3) .3798(7) .5983(6) .0231(4) .1000 1
H(4) .3840(10) .7479(7) -.0698(6) .1000 1
H(5) .4600(10) .7866(7) .0057(6) .1000 1
H(6) .3110(10) .7455(7) .0131(6) .1000 1
H(111) .0019(3) .4704(2) .2138(2) .1000 1
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O(1) P(1) O(4) 108.6(2) yes
O(1) P(1) O(11) 109.5(2) yes
O(4) P(1) O(11) 110.5(2) yes
O(1) P(1) O(13) 110.1(2) yes
O(4) P(1) O(13) 108.5(2) yes
O(11) P(1) O(13) 109.6(2) yes
O(2) P(2) O(5) 106.1(2) yes
O(2) P(2) O(6) 110.6(2) yes
O(5) P(2) O(6) 112.8(2) yes
O(2) P(2) O(12) 108.6(2) yes
O(5) P(2) O(12) 108.1(2) yes
O(6) P(2) O(12) 110.4(2) yes
O(7) P(3) O(8) 109.7(2) yes
O(7) P(3) O(9) 111.2(2) yes
O(8) P(3) O(9) 108.2(2) yes
O(7) P(3) O(10) 110.8(2) yes
O(8) P(3) O(10) 108.1(2) yes
O(9) P(3) O(10) 108.7(2) yes
O(1) Al(1) O(3) 118.1(2) yes
O(1) Al(1) O(6) 93.7(2) yes
O(3) Al(1) O(6) 87.1(2) yes
O(1) Al(1) O(10) 106.3(2) yes
O(3) Al(1) O(10) 135.5(2) yes
O(6) Al(1) O(10) 93.0(2) yes
O(1) Al(1) O(12) 92.5(2) yes
O(3) Al(1) O(12) 88.3(2) yes
O(6) Al(1) O(12) 173.5(2) yes
O(10) Al(1) O(12) 87.0(2) yes
O(3) Al(2) O(4) 93.7(2) yes
O(3) Al(2) O(5) 90.8(2) yes
O(4) Al(2) O(5) 111.3(2) yes
O(3) Al(2) O(7) 86.8(2) yes
O(4) Al(2) O(7) 118.5(2) yes
O(5) Al(2) O(7) 130.2(2) yes
O(3) Al(2) O(9) 177.4(2) yes
O(4) Al(2) O(9) 88.7(2) yes
O(5) Al(2) O(9) 89.1(2) yes
O(7) Al(2) O(9) 91.3(2) yes
O(2) Al(3) O(8) 107.3(2) yes
O(2) Al(3) O(11) 110.1(2) yes
O(8) Al(3) O(11) 110.5(2) yes
O(2) Al(3) O(13) 108.3(2) yes
O(8) Al(3) O(13) 108.5(2) yes
O(11) Al(3) O(13) 112.0(2) yes
P(1) O(1) Al(1) 146.3(2) yes
P(2) O(2) Al(3) 139.1(3) yes
Al(1) O(3) Al(2) 146.3(2) yes
P(1) O(4) Al(2) 143.2(2) yes
P(2) O(5) Al(2) 136.9(2) yes
P(2) O(6) Al(1) 135.9(2) yes
P(3) O(7) Al(2) 150.3(2) yes
P(3) O(8) Al(3) 143.1(2) yes
P(3) O(9) Al(2) 142.8(2) yes
P(3) O(10) Al(1) 141.3(2) yes
P(1) O(11) Al(3) 139.4(2) yes
P(2) O(12) Al(1) 140.9(2) yes
P(1) O(13) Al(3) 151.7(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P(1) O(1) . . 1.513(3) yes
P(1) O(4) . . 1.506(4) yes
P(1) O(11) . . 1.535(4) yes
P(1) O(13) . . 1.521(3) yes
P(2) O(2) . . 1.543(4) yes
P(2) O(5) . . 1.511(4) yes
P(2) O(6) . . 1.515(4) yes
P(2) O(12) . . 1.508(3) yes
P(3) O(7) . . 1.520(3) yes
P(3) O(8) . . 1.536(4) yes
P(3) O(9) . . 1.510(3) yes
P(3) O(10) . . 1.528(3) yes
Al(1) O(1) . . 1.777(3) yes
Al(1) O(3) . . 1.813(3) yes
Al(1) O(6) . . 1.905(3) yes
Al(1) O(10) . . 1.783(3) yes
Al(1) O(12) . . 1.906(3) yes
Al(2) O(3) . . 1.902(3) yes
Al(2) O(4) . . 1.791(3) yes
Al(2) O(5) . . 1.789(3) yes
Al(2) O(7) . . 1.784(3) yes
Al(2) O(9) . . 1.853(3) yes
Al(3) O(2) . . 1.737(4) yes
Al(3) O(8) . . 1.730(3) yes
Al(3) O(11) . . 1.745(4) yes
Al(3) O(13) . . 1.723(4) yes
N(1) C(1) . . 1.490(10) yes
