#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/77/4327759.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_4327759
loop_
_publ_author_name
'Lang Shao'
'Yi Li'
'Jihong Yu'
'Ruren Xu'
_publ_section_title
;
 Divalent-Metal-Stabilized Aluminophosphates Exhibiting a New Zeolite
 Framework Topology
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              225
_journal_page_last               229
_journal_paper_doi               10.1021/ic201515z
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C2.5 H7 Al2 N O12 P3 Zn'
_chemical_formula_weight         455.33
_chemical_name_common            ZnAPO-CJ62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.896(3)
_cell_length_b                   9.7475(19)
_cell_length_c                   17.070(3)
_cell_measurement_temperature    296(2)
_cell_volume                     2644.9(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18221
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    2.417
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.287
_exptl_crystal_description       plate
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.865
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3292
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0434P)²+15.5820P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1199
_reflns_number_gt                2725
_reflns_number_total             3292
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201515z_si_003.cif
_cod_data_source_block           ZnAPO-CJ62
_cod_original_formula_sum        'C2.50 H7 Al2 N O12 P3 Zn'
_cod_database_code               4327759
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.28803(5) 0.52742(7) 0.41400(4) 0.0208(2) Uani 0.506(3) 1 d P
Al1 Al 0.28803(5) 0.52742(7) 0.41400(4) 0.0208(2) Uani 0.494(3) 1 d P
Zn2 Zn 0.50754(5) 0.36378(8) 0.31195(5) 0.0227(2) Uani 0.494(3) 1 d P
Al2 Al 0.50754(5) 0.36378(8) 0.31195(5) 0.0227(2) Uani 0.506(3) 1 d P
Al3 Al 0.25950(7) 0.20471(12) 0.18825(7) 0.0142(2) Uani 1 1 d .
P1 P 0.32565(7) -0.05011(11) 0.09943(6) 0.0189(2) Uani 1 1 d U
P2 P 0.33788(7) 0.23811(11) 0.35535(7) 0.0199(2) Uani 1 1 d .
P3 P 0.40470(7) 0.62415(11) 0.27531(6) 0.0180(2) Uani 1 1 d .
O1 O 0.3097(3) 0.5672(5) 0.5138(2) 0.0619(12) Uani 1 1 d U
O2 O 0.1834(2) 0.5981(4) 0.3891(2) 0.0388(9) Uani 1 1 d .
O3 O 0.2834(2) 0.3461(4) 0.3932(3) 0.0442(10) Uani 1 1 d .
O4 O 0.3727(2) 0.6125(4) 0.3594(2) 0.0317(8) Uani 1 1 d .
O5 O 0.4310(2) 0.2656(4) 0.3706(2) 0.0351(8) Uani 1 1 d .
O6 O 0.3240(3) 0.2383(5) 0.2673(2) 0.0468(11) Uani 1 1 d .
O7 O 0.5495(2) 0.2597(4) 0.2316(2) 0.0357(8) Uani 1 1 d .
O8 O 0.5851(2) 0.4096(4) 0.3835(3) 0.0509(11) Uani 1 1 d .
O9 O 0.4629(2) 0.5057(3) 0.2555(2) 0.0319(8) Uani 1 1 d .
O10 O 0.1684(2) 0.1200(4) 0.2170(2) 0.0360(8) Uani 1 1 d .
O11 O 0.3101(3) 0.0978(4) 0.1218(2) 0.0411(9) Uani 1 1 d .
O12 O 0.2644(2) -0.1413(4) 0.1433(2) 0.0385(9) Uani 1 1 d .
C1 C 0.0636(6) 0.5043(10) 0.5411(5) 0.074(2) Uiso 1 1 d .
C2 C 0.0951(11) 0.3749(17) 0.5040(10) 0.067(4) Uiso 0.50 1 d P
C3 C 0.0351(15) 0.633(2) 0.5763(13) 0.097(6) Uiso 0.50 1 d P
N4 N 0.0736(11) 0.3484(18) 0.4413(10) 0.080(4) Uiso 0.25 1 d P
C4 C 0.0736(11) 0.3484(18) 0.4413(10) 0.080(4) Uiso 0.25 1 d P
N5 N -0.0083(12) 0.7125(19) 0.5348(11) 0.087(5) Uiso 0.25 1 d P
C5 C -0.0083(12) 0.7125(19) 0.5348(11) 0.087(5) Uiso 0.25 1 d P
N6 N 0.0367(13) 0.480(2) 0.4733(12) 0.043(4) Uiso 0.25 1 d P
N6' N 0.0209(12) 0.584(2) 0.4977(11) 0.041(4) Uiso 0.25 1 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Zn1 O3 114.2(2) . .
O1 Zn1 O4 104.2(2) . .
O3 Zn1 O4 111.87(17) . .
O1 Zn1 O2 108.2(2) . .
O3 Zn1 O2 106.44(18) . .
O4 Zn1 O2 112.00(16) . .
O8 Zn2 O9 115.93(19) . .
O8 Zn2 O7 113.47(18) . .
O9 Zn2 O7 99.54(16) . .
O8 Zn2 O5 102.31(19) . .
O9 Zn2 O5 115.00(16) . .
O7 Zn2 O5 111.07(17) . .
O6 Al3 O12 108.2(2) . 8_665
O6 Al3 O11 110.4(2) . .
O12 Al3 O11 109.4(2) 8_665 .
O6 Al3 O10 111.3(2) . .
O12 Al3 O10 110.81(19) 8_665 .
O11 Al3 O10 106.58(18) . .
O1 P1 O8 108.7(3) 7_565 3_645
O1 P1 O11 109.0(3) 7_565 .
O8 P1 O11 110.8(3) 3_645 .
O1 P1 O12 108.0(3) 7_565 .
O8 P1 O12 111.0(2) 3_645 .
O11 P1 O12 109.2(2) . .
O3 P2 O6 109.8(3) . .
O3 P2 O2 109.7(2) . 8_655
O6 P2 O2 110.1(2) . 8_655
O3 P2 O5 111.1(2) . .
O6 P2 O5 108.0(2) . .
O2 P2 O5 108.0(2) 8_655 .
O7 P3 O9 110.7(2) 3_655 .
O7 P3 O4 107.4(2) 3_655 .
O9 P3 O4 110.9(2) . .
O7 P3 O10 109.8(2) 3_655 8_665
O9 P3 O10 107.3(2) . 8_665
O4 P3 O10 110.9(2) . 8_665
P1 O1 Zn1 161.0(4) 7_566 .
P2 O2 Zn1 128.4(2) 8_665 .
P2 O3 Zn1 138.1(3) . .
P3 O4 Zn1 139.0(2) . .
P2 O5 Zn2 129.7(2) . .
P2 O6 Al3 149.3(3) . .
P3 O7 Zn2 135.8(2) 3_645 .
P1 O8 Zn2 148.0(3) 3_655 .
P3 O9 Zn2 134.0(2) . .
P3 O10 Al3 143.5(3) 8_655 .
P1 O11 Al3 144.3(3) . .
P1 O12 Al3 150.4(3) . 8_655
N6 C1 N6' 52.8(13) . .
N6 C1 C3 115.7(15) . .
N6' C1 C3 63.3(13) . .
N6 C1 C2 64.3(12) . .
N6' C1 C2 116.5(13) . .
C3 C1 C2 178.2(14) . .
N6 C1 N6 62.8(15) . 5_566
N6' C1 N6 47.8(11) . 5_566
C3 C1 N6 71.1(12) . 5_566
C2 C1 N6 110.1(12) . 5_566
N6 C1 N6' 44.6(11) . 5_566
N6' C1 N6' 70.5(14) . 5_566
C3 C1 N6' 110.1(13) . 5_566
C2 C1 N6' 71.2(10) . 5_566
N6 C1 N6' 39.1(9) 5_566 5_566
N4 C2 N6 68.9(14) . .
N4 C2 C1 118.9(16) . .
N6 C2 C1 49.9(10) . .
N4 C2 C5 46.1(12) . 5_566
N6 C2 C5 73.1(12) . 5_566
C1 C2 C5 107.8(12) . 5_566
N4 C2 N5 46.1(12) . 5_566
N6 C2 N5 73.1(12) . 5_566
C1 C2 N5 107.8(12) . 5_566
C5 C2 N5 0.0(13) 5_566 5_566
N4 C2 N6' 75.2(14) . 5_566
N6 C2 N6' 40.0(10) . 5_566
C1 C2 N6' 60.0(9) . 5_566
C5 C2 N6' 47.8(9) 5_566 5_566
N5 C2 N6' 47.8(9) 5_566 5_566
N5 C3 N6' 66.0(16) . .
N5 C3 C1 117.9(19) . .
N6' C3 C1 51.9(12) . .
N5 C3 C4 45.8(12) . 5_566
N6' C3 C4 73.9(14) . 5_566
C1 C3 C4 108.9(15) . 5_566
N5 C3 N4 45.8(12) . 5_566
N6' C3 N4 73.9(14) . 5_566
C1 C3 N4 108.9(15) . 5_566
C4 C3 N4 0.0(2) 5_566 5_566
N5 C3 N6 76.4(16) . 5_566
N6' C3 N6 42.3(11) . 5_566
C1 C3 N6 58.6(11) . 5_566
C4 C3 N6 50.3(10) 5_566 5_566
N4 C3 N6 50.3(10) 5_566 5_566
C2 N4 C5 92.8(17) . 5_566
C2 N4 N5 92.8(17) . 5_566
C5 N4 N5 0(2) 5_566 5_566
C2 N4 N6 65.8(14) . .
C5 N4 N6 87.9(15) 5_566 .
N5 N4 N6 87.9(15) 5_566 .
C2 N4 C3 115.2(17) . 5_566
C5 N4 C3 45.5(12) 5_566 5_566
N5 N4 C3 45.5(12) 5_566 5_566
N6 N4 C3 66.0(13) . 5_566
C3 N5 C4 88.7(18) . 5_566
C3 N5 N4 88.7(18) . 5_566
C4 N5 N4 0.0(17) 5_566 5_566
C3 N5 N6' 62.9(15) . .
C4 N5 N6' 89.9(16) 5_566 .
N4 N5 N6' 89.9(16) 5_566 .
C3 N5 C2 110.1(17) . 5_566
C4 N5 C2 41.1(10) 5_566 5_566
N4 N5 C2 41.1(10) 5_566 5_566
N6' N5 C2 70.9(12) . 5_566
N6' N6 N6' 98(2) . 5_566
N6' N6 C1 64.2(15) . .
N6' N6 C1 88.7(16) 5_566 .
N6' N6 C2 129(2) . .
N6' N6 C2 88.4(17) 5_566 .
C1 N6 C2 65.8(12) . .
N6' N6 N4 170(2) . .
N6' N6 N4 90.2(18) 5_566 .
C1 N6 N4 111.1(16) . .
C2 N6 N4 45.3(10) . .
N6' N6 N6 51.7(15) . 5_566
N6' N6 N6 46.6(14) 5_566 5_566
C1 N6 N6 70.3(15) . 5_566
C2 N6 N6 116(2) . 5_566
N4 N6 N6 137(2) . 5_566
N6' N6 C1 75.7(15) . 5_566
N6' N6 C1 50.8(12) 5_566 5_566
C1 N6 C1 117.2(15) . 5_566
C2 N6 C1 137.5(16) . 5_566
N4 N6 C1 114.0(15) . 5_566
N6 N6 C1 46.9(12) 5_566 5_566
N6' N6 C3 126(2) . 5_566
N6' N6 C3 53.0(14) 5_566 5_566
C1 N6 C3 139.9(17) . 5_566
C2 N6 C3 98.1(15) . 5_566
N4 N6 C3 63.7(12) . 5_566
N6 N6 C3 87.3(18) 5_566 5_566
C1 N6 C3 50.3(10) 5_566 5_566
N6' N6 C5 148(2) . 5_566
N6' N6 C5 49.8(14) 5_566 5_566
C1 N6 C5 109.1(15) . 5_566
C2 N6 C5 60.0(11) . 5_566
N4 N6 C5 40.7(9) . 5_566
N6 N6 C5 96.4(18) 5_566 5_566
C1 N6 C5 81.5(11) 5_566 5_566
C3 N6 C5 39.2(9) 5_566 5_566
N6 N6' N6 82(2) . 5_566
N6 N6' C1 63.0(15) . .
N6 N6' C1 81.3(16) 5_566 .
N6 N6' C3 127(2) . .
N6 N6' C3 84.7(18) 5_566 .
C1 N6' C3 64.8(13) . .
N6 N6' N5 173(2) . .
N6 N6' N5 91.4(18) 5_566 .
C1 N6' N5 115.9(17) . .
C3 N6' N5 51.0(13) . .
N6 N6' C1 65.3(15) . 5_566
N6 N6' C1 46.7(12) 5_566 5_566
C1 N6' C1 109.5(14) . 5_566
C3 N6' C1 130.0(16) . 5_566
N5 N6' C1 110.0(14) . 5_566
N6 N6' N6' 42.8(14) . 5_566
N6 N6' N6' 38.9(12) 5_566 5_566
C1 N6' N6' 67.0(13) . 5_566
C3 N6' N6' 108.8(19) . 5_566
N5 N6' N6' 130(2) . 5_566
C1 N6' N6' 42.6(9) 5_566 5_566
N6 N6' C2 113.8(19) . 5_566
N6 N6' C2 51.6(13) 5_566 5_566
C1 N6' C2 131.3(15) . 5_566
C3 N6' C2 95.5(15) . 5_566
N5 N6' C2 61.3(11) . 5_566
C1 N6' C2 48.7(8) 5_566 5_566
N6' N6' C2 80.2(14) 5_566 5_566
N6 N6' C4 133(2) . 5_566
N6 N6' C4 51.1(14) 5_566 5_566
C1 N6' C4 107.9(14) . 5_566
C3 N6' C4 60.6(13) . 5_566
N5 N6' C4 40.6(9) . 5_566
C1 N6' C4 76.9(10) 5_566 5_566
N6' N6' C4 89.9(15) 5_566 5_566
C2 N6' C4 35.0(7) 5_566 5_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.781(4) .
Zn1 O3 1.804(4) .
Zn1 O4 1.835(3) .
Zn1 O2 1.850(4) .
Zn2 O8 1.791(4) .
Zn2 O9 1.829(3) .
Zn2 O7 1.832(3) .
Zn2 O5 1.844(4) .
Al3 O6 1.727(4) .
Al3 O12 1.728(4) 8_665
Al3 O11 1.738(4) .
Al3 O10 1.738(4) .
P1 O1 1.493(4) 7_565
P1 O8 1.501(4) 3_645
P1 O11 1.511(4) .
P1 O12 1.516(4) .
P2 O3 1.508(4) .
P2 O6 1.518(4) .
P2 O2 1.520(4) 8_655
P2 O5 1.526(3) .
P3 O7 1.513(3) 3_655
P3 O9 1.517(3) .
P3 O4 1.528(3) .
P3 O10 1.530(3) 8_665
O1 P1 1.493(4) 7_566
O2 P2 1.520(4) 8_665
O7 P3 1.513(3) 3_645
O8 P1 1.501(4) 3_655
O10 P3 1.530(3) 8_655
O12 Al3 1.728(4) 8_655
C1 N6 1.26(2) .
C1 N6' 1.27(2) .
C1 C3 1.46(2) .
C1 C2 1.498(18) .
C1 N6 1.62(2) 5_566
C1 N6' 1.73(2) 5_566
C2 N4 1.15(2) .
C2 N6 1.48(3) .
C2 C5 1.75(2) 5_566
C2 N5 1.75(2) 5_566
C2 N6' 1.89(3) 5_566
C3 N5 1.26(3) .
C3 N6' 1.44(3) .
C3 C4 1.76(3) 5_566
C3 N4 1.76(3) 5_566
C3 N6 1.80(3) 5_566
N4 C5 1.26(2) 5_566
N4 N5 1.26(2) 5_566
N4 N6 1.51(3) .
N4 C3 1.76(3) 5_566
N5 C4 1.26(2) 5_566
N5 N4 1.26(2) 5_566
N5 N6' 1.48(3) .
N5 C2 1.75(2) 5_566
N6 N6' 1.12(3) .
N6 N6' 1.21(3) 5_566
N6 N6 1.53(4) 5_566
N6 C1 1.62(2) 5_566
N6 C3 1.80(3) 5_566
N6 C5 1.94(3) 5_566
N6' N6 1.21(3) 5_566
N6' C1 1.73(2) 5_566
N6' N6' 1.77(4) 5_566
N6' C2 1.89(3) 5_566
N6' C4 1.94(3) 5_566
