#------------------------------------------------------------------------------
#$Date: 2022-09-17 14:45:45 +0300 (Sat, 17 Sep 2022) $
#$Revision: 277936 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/39/7203985.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7203985
loop_
_publ_author_name
'Maple, Martin J.'
'Philp, Eilidh F.'
'Slawin, Alexandra M. Z.'
'Lightfoot, Philip'
'Cox, Paul A.'
'Wright, Paul A.'
_publ_section_title
;
 Azamacrocycles and the azaoxacryptand
 4,7,13,16,21,24-hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane as
 structure-directing agents in the synthesis of microporous
 metalloaluminophosphates
;
_journal_coden_ASTM              JMACEP
_journal_issue                   1
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              98
_journal_page_last               104
_journal_paper_doi               10.1039/b003430o
_journal_volume                  11
_journal_year                    2001
_chemical_formula_moiety         'C1.50 Al0.80 N0.17 O4.50 P Zn0.20 '
_chemical_formula_sum            'C1.5 Al0.8 N0.17 O4.5 P Zn0.2'
_chemical_formula_weight         158.03
_space_group_IT_number           226
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      226
_symmetry_space_group_name_Hall  '-F 4a 2 3'
_symmetry_space_group_name_H-M   'F m -3 c'
_audit_creation_date             'Wed Apr 27 09:21:29 2000'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            96
_cell_length_a                   23.990(8)
_cell_length_b                   23.990(8)
_cell_length_c                   23.990(8)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    150
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     13807(8)
_computing_cell_refinement       'LS (W.Clegg)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      150
_diffrn_measurement_device       CCD
_diffrn_measurement_method       'omega scans with profile analysis'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_source         'Daresbury Synchrotron'
_diffrn_radiation_type           'Monochromated synchrotron X-rays'
_diffrn_radiation_wavelength     0.6942
_diffrn_reflns_av_R_equivalents  8.06
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6420
_diffrn_reflns_theta_max         29.99
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.343
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_description       cube
_exptl_crystal_F_000             7448.64
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         4.49
_refine_diff_density_min         -1.88
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   8.098
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         312
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.1233
_refine_ls_shift/esd_max         0.0110
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.1329
_reflns_number_observed          312
_reflns_number_total             1007
_reflns_observed_criterion       3.00
_cod_data_source_file            b003430o.txt
_cod_data_source_block           A_TEXRAY.INF_file_is_not_p
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 32 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        13806(6)
_cod_original_sg_symbol_H-M      'F m -3 c   '
_cod_original_formula_sum        'C1.50 Al0.80 N0.17 O4.50 P Zn0.20 '
_cod_database_code               7203985
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'
'   +z,   +x,   +y'
'   +z,1/2+x,1/2+y'
'1/2+z,   +x,1/2+y'
'1/2+z,1/2+x,   +y'
'   +y,   +z,   +x'
'   +y,1/2+z,1/2+x'
'1/2+y,   +z,1/2+x'
'1/2+y,1/2+z,   +x'
'   +x,   -y,   -z'
'   +x,1/2-y,1/2-z'
'1/2+x,   -y,1/2-z'
'1/2+x,1/2-y,   -z'
'   +z,   -x,   -y'
'   +z,1/2-x,1/2-y'
'1/2+z,   -x,1/2-y'
'1/2+z,1/2-x,   -y'
'   +y,   -z,   -x'
'   +y,1/2-z,1/2-x'
'1/2+y,   -z,1/2-x'
'1/2+y,1/2-z,   -x'
'   -x,   +y,   -z'
'   -x,1/2+y,1/2-z'
'1/2-x,   +y,1/2-z'
'1/2-x,1/2+y,   -z'
'   -z,   +x,   -y'
'   -z,1/2+x,1/2-y'
'1/2-z,   +x,1/2-y'
'1/2-z,1/2+x,   -y'
'   -y,   +z,   -x'
'   -y,1/2+z,1/2-x'
'1/2-y,   +z,1/2-x'
'1/2-y,1/2+z,   -x'
'   -x,   -y,   +z'
'   -x,1/2-y,1/2+z'
'1/2-x,   -y,1/2+z'
'1/2-x,1/2-y,   +z'
'   -z,   -x,   +y'
'   -z,1/2-x,1/2+y'
'1/2-z,   -x,1/2+y'
'1/2-z,1/2-x,   +y'
'   -y,   -z,   +x'
'   -y,1/2-z,1/2+x'
'1/2-y,   -z,1/2+x'
'1/2-y,1/2-z,   +x'
'   +x,   +z,1/2+y'
'   +x,1/2+z,   +y'
'1/2+x,   +z,   +y'
1/2+x,1/2+z,1/2+y
'   +y,   +x,1/2+z'
'   +y,1/2+x,   +z'
'1/2+y,   +x,   +z'
1/2+y,1/2+x,1/2+z
'   +z,   +y,1/2+x'
'   +z,1/2+y,   +x'
'1/2+z,   +y,   +x'
1/2+z,1/2+y,1/2+x
'   +x,   -z,1/2-y'
'   +x,1/2-z,   -y'
'1/2+x,   -z,   -y'
1/2+x,1/2-z,1/2-y
'   +y,   -x,1/2-z'
'   +y,1/2-x,   -z'
'1/2+y,   -x,   -z'
1/2+y,1/2-x,1/2-z
'   +z,   -y,1/2-x'
'   +z,1/2-y,   -x'
'1/2+z,   -y,   -x'
1/2+z,1/2-y,1/2-x
'   -x,   +z,1/2-y'
'   -x,1/2+z,   -y'
'1/2-x,   +z,   -y'
1/2-x,1/2+z,1/2-y
'   -y,   +x,1/2-z'
'   -y,1/2+x,   -z'
'1/2-y,   +x,   -z'
1/2-y,1/2+x,1/2-z
'   -z,   +y,1/2-x'
'   -z,1/2+y,   -x'
'1/2-z,   +y,   -x'
1/2-z,1/2+y,1/2-x
'   -x,   -z,1/2+y'
'   -x,1/2-z,   +y'
'1/2-x,   -z,   +y'
1/2-x,1/2-z,1/2+y
'   -y,   -x,1/2+z'
'   -y,1/2-x,   +z'
'1/2-y,   -x,   +z'
1/2-y,1/2-x,1/2+z
'   -z,   -y,1/2+x'
'   -z,1/2-y,   +x'
'1/2-z,   -y,   +x'
1/2-z,1/2-y,1/2+x
'   -x,   -y,   -z'
'   -x,1/2-y,1/2-z'
'1/2-x,   -y,1/2-z'
'1/2-x,1/2-y,   -z'
'   -z,   -x,   -y'
'   -z,1/2-x,1/2-y'
'1/2-z,   -x,1/2-y'
'1/2-z,1/2-x,   -y'
'   -y,   -z,   -x'
'   -y,1/2-z,1/2-x'
'1/2-y,   -z,1/2-x'
'1/2-y,1/2-z,   -x'
'   -x,   +y,   +z'
'   -x,1/2+y,1/2+z'
'1/2-x,   +y,1/2+z'
'1/2-x,1/2+y,   +z'
'   -z,   +x,   +y'
'   -z,1/2+x,1/2+y'
'1/2-z,   +x,1/2+y'
'1/2-z,1/2+x,   +y'
'   -y,   +z,   +x'
'   -y,1/2+z,1/2+x'
'1/2-y,   +z,1/2+x'
'1/2-y,1/2+z,   +x'
'   +x,   -y,   +z'
'   +x,1/2-y,1/2+z'
'1/2+x,   -y,1/2+z'
'1/2+x,1/2-y,   +z'
'   +z,   -x,   +y'
'   +z,1/2-x,1/2+y'
'1/2+z,   -x,1/2+y'
'1/2+z,1/2-x,   +y'
'   +y,   -z,   +x'
'   +y,1/2-z,1/2+x'
'1/2+y,   -z,1/2+x'
'1/2+y,1/2-z,   +x'
'   +x,   +y,   -z'
'   +x,1/2+y,1/2-z'
'1/2+x,   +y,1/2-z'
'1/2+x,1/2+y,   -z'
'   +z,   +x,   -y'
'   +z,1/2+x,1/2-y'
'1/2+z,   +x,1/2-y'
'1/2+z,1/2+x,   -y'
'   +y,   +z,   -x'
'   +y,1/2+z,1/2-x'
'1/2+y,   +z,1/2-x'
'1/2+y,1/2+z,   -x'
'   -x,   -z,1/2-y'
'   -x,1/2-z,   -y'
'1/2-x,   -z,   -y'
1/2-x,1/2-z,1/2-y
'   -y,   -x,1/2-z'
'   -y,1/2-x,   -z'
'1/2-y,   -x,   -z'
1/2-y,1/2-x,1/2-z
'   -z,   -y,1/2-x'
'   -z,1/2-y,   -x'
'1/2-z,   -y,   -x'
1/2-z,1/2-y,1/2-x
'   -x,   +z,1/2+y'
'   -x,1/2+z,   +y'
'1/2-x,   +z,   +y'
1/2-x,1/2+z,1/2+y
'   -y,   +x,1/2+z'
'   -y,1/2+x,   +z'
'1/2-y,   +x,   +z'
1/2-y,1/2+x,1/2+z
'   -z,   +y,1/2+x'
'   -z,1/2+y,   +x'
'1/2-z,   +y,   +x'
1/2-z,1/2+y,1/2+x
'   +x,   -z,1/2+y'
'   +x,1/2-z,   +y'
'1/2+x,   -z,   +y'
1/2+x,1/2-z,1/2+y
'   +y,   -x,1/2+z'
'   +y,1/2-x,   +z'
'1/2+y,   -x,   +z'
1/2+y,1/2-x,1/2+z
'   +z,   -y,1/2+x'
'   +z,1/2-y,   +x'
'1/2+z,   -y,   +x'
1/2+z,1/2-y,1/2+x
'   +x,   +z,1/2-y'
'   +x,1/2+z,   -y'
'1/2+x,   +z,   -y'
1/2+x,1/2+z,1/2-y
'   +y,   +x,1/2-z'
'   +y,1/2+x,   -z'
'1/2+y,   +x,   -z'
1/2+y,1/2+x,1/2-z
'   +z,   +y,1/2-x'
'   +z,1/2+y,   -x'
'1/2+z,   +y,   -x'
1/2+z,1/2+y,1/2-x
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn(1) 0.0000 0.1839 0.0899 0.0273 Uani 0.2 A 1
P(1) 0.0000 0.0942(8) 0.1867(7) 0.028(4) Uani 1 . .
Al(1) 0.0000 0.1839(6) 0.0899(7) 0.027(4) Uani 0.8 A 2
O(11) 0.0000 0.1086(9) 0.245(2) 0.046(8) Uani 1 . .
O(12) 0.0000 0.148(2) 0.151(1) 0.036(10) Uani 1 . .
O(13) 0.0491(10) 0.0597(9) 0.1738(6) 0.047(7) Uani 1 . .
O(1) 0.2015 0.1583 0.2904 0.1267 Uani 0.083 S -1
O(2) 0.2425 0.3355 0.3076 0.1267 Uani 0.083 S -1
O(3) 0.3044 0.1136 0.2310 0.1267 Uani 0.083 S -1
O(4) 0.3585 0.3041 0.3095 0.1267 Uani 0.083 S -1
O(5) 0.1467 0.3134 0.1363 0.1267 Uani 0.083 S -1
O(6) 0.2732 0.3122 0.1350 0.1267 Uani 0.083 S -1
N(1) 0.1505 0.2667 0.2603 0.1267 Uani 0.083 S -1
N(2) 0.3435 0.2354 0.2068 0.1267 Uani 0.083 S -1
C(1) 0.1503 0.2500 0.1503 0.1267 Uani 0.083 S -1
C(2) 0.3283 0.3283 0.1717 0.1267 Uani 0.083 S -1
C(3) 0.3636 0.2878 0.1779 0.1267 Uani 0.083 S -1
C(4) 0.1353 0.2333 0.3118 0.1267 Uani 0.083 S -1
C(5) 0.1471 0.3288 0.2689 0.1267 Uani 0.083 S -1
C(6) 0.1855 0.3542 0.3139 0.1267 Uani 0.083 S -1
C(7) 0.1822 0.1952 0.3339 0.1267 Uani 0.083 S -1
C(8) 0.2380 0.1144 0.3087 0.1267 Uani 0.083 S -1
C(9) 0.2835 0.3677 0.3376 0.1267 Uani 0.083 S -1
C(10) 0.2500 0.0821 0.2500 0.1267 Uani 0.083 S -1
C(11) 0.3322 0.3310 0.3565 0.1267 Uani 0.083 S -1
C(12) 0.2879 0.1459 0.1830 0.1267 Uani 0.083 S -1
C(13) 0.3618 0.2440 0.3120 0.1267 Uani 0.083 S -1
C(14) 0.3336 0.1881 0.1664 0.1267 Uani 0.083 S -1
C(15) 0.3802 0.2194 0.2555 0.1267 Uani 0.083 S -1
C(16) 0.1191 0.2470 0.2095 0.1267 Uani 0.083 S -1
C(17) 0.1827 0.3291 0.0906 0.1267 Uani 0.083 S -1
C(18) 0.2371 0.3547 0.1123 0.1267 Uani 0.083 S -1
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al 0 76 0.064 0.051 'International Tables'
P 0 96 0.102 0.094 'International Tables'
O 0 432 0.011 0.006 'International Tables'
N 0 16 0.006 0.003 'International Tables'
Zn 0 19 0.284 1.430 'International Tables'
C 0 144 0.003 0.002 'International Tables'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O(11) Zn(1) O(12) 105(1) ? ? ? yes
O(11) Zn(1) O(13) 105.9(6) ? ? ? yes
O(11) Zn(1) O(13) 105.9(6) ? ? ? yes
O(12) Zn(1) O(13) 114.3(6) ? ? ? yes
O(12) Zn(1) O(13) 114.3(6) ? ? ? yes
O(13) Zn(1) O(13) 109.7(10) ? ? ? yes
O(11) P(1) O(12) 109(1) ? ? ? yes
O(11) P(1) O(13) 109(1) ? ? ? yes
O(11) P(1) O(13) 109(1) ? ? ? yes
O(12) P(1) O(13) 110(1) ? ? ? yes
O(12) P(1) O(13) 110(1) ? ? ? yes
O(13) P(1) O(13) 106(1) ? ? ? yes
O(11) Al(1) O(12) 105(1) ? ? ? yes
O(11) Al(1) O(13) 105.9(8) ? ? ? yes
O(11) Al(1) O(13) 105.9(8) ? ? ? yes
O(12) Al(1) O(13) 114.3(8) ? ? ? yes
O(12) Al(1) O(13) 114.3(8) ? ? ? yes
O(13) Al(1) O(13) 109(1) ? ? ? yes
Zn(1) O(11) P(1) 151(1) ? ? ? yes
Zn(1) O(12) P(1) 154(1) ? ? ? yes
Zn(1) O(13) P(1) 151(1) ? ? ? yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn(1) O(11) 1.77(4) ? ? yes
Zn(1) O(12) 1.72(5) ? ? yes
Zn(1) O(13) 1.75(3) ? ? yes
Zn(1) O(13) 1.75(3) ? ? yes
P(1) O(11) 1.43(5) ? ? yes
P(1) O(12) 1.53(5) ? ? yes
P(1) O(13) 1.47(3) ? ? yes
P(1) O(13) 1.47(3) ? ? yes
Al(1) O(11) 1.77(5) ? ? yes
Al(1) O(12) 1.72(5) ? ? yes
Al(1) O(13) 1.75(3) ? ? yes
Al(1) O(13) 1.75(3) ? ? yes
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2022-09-17T02:00:00+03:00
'Updated bibliographic information.'
2 'Vaitkus, Antanas' 2022-09-17T03:00:00+03:00
;
 Changed the '_atom_site_calc_flag' data name to '_atom_site_occupancy' and
 updated the occupancy values after consulting the original publication.
;
3 'Vaitkus, Antanas' 2022-09-17T14:45:00+03:00
;
 Marked atoms 'Zn(1)' and 'Al(1)' as belonging to the compositional disorder
 site 'A'. Marked atoms of the [2.2.2]Cryptand molecular entity as disordered
 around a special position.
;
