#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/12/4001221.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_4001221
loop_
_publ_author_name
'Xing, Hongzhu'
'Li, Jiyang'
'Yan, Wenfu'
'Chen, Peng'
'Jin, Zhao'
'Yu, Jihong'
'Dai, Sheng'
'Xu, Ruren'
_publ_section_title
;
 Cotemplating Ionothermal Synthesis of a New Open-Framework
 Aluminophosphate with Unique Al/P Ratio of 6/7
;
_journal_issue                   13
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4179
_journal_paper_doi               10.1021/cm800701x
_journal_volume                  20
_journal_year                    2008
_chemical_formula_sum            'C10 H19 Al6 N4 O28 P7'
_chemical_formula_weight         1021.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.9640(10)
_cell_angle_beta                 78.9380(10)
_cell_angle_gamma                85.4890(10)
_cell_formula_units_Z            2
_cell_length_a                   9.0150(5)
_cell_length_b                   9.4739(6)
_cell_length_c                   19.7373(11)
_cell_measurement_temperature    293(2)
_cell_volume                     1649.25(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.886
_diffrn_measured_fraction_theta_max 0.886
_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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0577
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10464
_diffrn_reflns_theta_full        28.19
_diffrn_reflns_theta_max         28.19
_diffrn_reflns_theta_min         1.05
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_T_max  0.9261
_exptl_absorpt_correction_T_min  0.9088
_exptl_crystal_density_diffrn    2.058
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.241
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         7174
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.363
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0929P)²+2.0404P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.1736
_reflns_number_gt                5675
_reflns_number_total             7174
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm800701x-file003.cif
_cod_data_source_block           c
_cod_original_cell_volume        1649.26(17)
_cod_database_code               4001221
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Al1 Al 0.15998(8) 0.63621(8) 0.02583(4) 0.01404(17) Uani 1 1 d .
Al2 Al -0.27548(9) 0.88046(8) 0.10990(4) 0.01620(18) Uani 1 1 d .
Al3 Al 0.14977(9) 0.84525(8) 0.29311(4) 0.01504(18) Uani 1 1 d .
Al4 Al -0.26604(8) 1.10691(8) 0.50960(4) 0.01382(17) Uani 1 1 d .
Al5 Al 0.14984(8) 1.32504(8) 0.45141(4) 0.01409(17) Uani 1 1 d .
Al6 Al 0.70816(8) 0.94065(8) -0.09870(4) 0.01385(17) Uani 1 1 d .
C1 C 0.31710(11) 0.4922(3) 0.83333(11) 0.258(4) Uani 1 1 d DU
H1A H 0.3088 0.4111 0.8606 0.080 Uiso 1 1 calc .
C2 C 0.6109(2) 0.5337(3) 0.82854(8) 0.332(3) Uani 1 1 d D
H2A H 0.6296 0.4326 0.8348 0.080 Uiso 1 1 calc .
H2B H 0.6313 0.5827 0.8681 0.080 Uiso 1 1 calc .
C3 C 0.3939(8) 0.6862(6) 0.8026(3) 0.091(2) Uani 1 1 d .
H3 H 0.4423 0.7683 0.7894 0.080 Uiso 1 1 calc .
C4 C 0.1348(8) 0.7929(8) 0.7934(5) 0.150(4) Uani 1 1 d .
H4A H 0.0353 0.7601 0.7983 0.080 Uiso 1 1 calc .
H4B H 0.1660 0.8283 0.7474 0.080 Uiso 1 1 calc .
H4C H 0.1331 0.8673 0.8260 0.080 Uiso 1 1 calc .
C5 C 0.1857(2) 0.5515(6) 0.80245(19) 0.61(2) Uani 1 1 d D
H5 H 0.1040 0.5166 0.7875 0.080 Uiso 1 1 calc .
C10 C 0.7044(4) 0.5826(6) 0.76369(15) 0.511(12) Uani 1 1 d D
H10A H 0.8097 0.5697 0.7667 0.080 Uiso 1 1 calc .
H10B H 0.6775 0.6811 0.7566 0.080 Uiso 1 1 calc .
H10C H 0.6868 0.5287 0.7257 0.080 Uiso 1 1 calc .
H1 H -0.504(4) 1.127(2) 0.3233(10) 0.065(13) Uiso 1 1 d D
N1 N 0.2401(7) 0.6773(5) 0.8063(3) 0.1157(19) Uani 1 1 d .
N2 N 0.4664(9) 0.5669(6) 0.8196(3) 0.175(4) Uani 1 1 d D
O1 O -0.5329(3) 1.19584(18) 0.36088(4) 0.0322(6) Uani 1 1 d D
O2 O 0.5551(2) 0.8568(2) 0.16660(10) 0.0231(5) Uani 1 1 d .
O3 O 0.52719(11) 1.03409(14) 0.25924(7) 0.0343(6) Uani 1 1 d D
O4 O 0.1154(2) 0.9652(2) 0.12489(11) 0.0256(5) Uani 1 1 d .
O5 O 0.3723(2) 0.9228(2) 0.03892(10) 0.0231(5) Uani 1 1 d .
O6 O 0.3340(2) 1.0392(2) 0.18357(9) 0.0249(5) Uani 1 1 d .
O7 O -0.6828(2) 1.2539(2) 0.47329(11) 0.0262(5) Uani 1 1 d .
O8 O 0.2494(2) 0.2521(2) -0.04760(10) 0.0260(5) Uani 1 1 d .
O9 O 0.2798(2) 0.9539(2) -0.07168(11) 0.0272(5) Uani 1 1 d .
O10 O -0.0103(2) 0.3331(2) 0.01668(10) 0.0245(5) Uani 1 1 d .
O11 O 0.0636(2) 0.7984(2) 0.22603(9) 0.0212(5) Uani 1 1 d .
O12 O 0.1825(2) 0.48969(19) 0.41536(10) 0.0201(5) Uani 1 1 d .
O13 O -0.1288(2) 0.8543(2) 0.15543(10) 0.0230(5) Uani 1 1 d .
O14 O 0.3448(2) 0.8459(2) 0.26770(10) 0.0255(5) Uani 1 1 d .
O15 O 0.2515(2) 0.71986(19) 0.45543(10) 0.0195(5) Uani 1 1 d .
O16 O -0.0209(2) 0.6627(2) 0.47162(10) 0.0234(5) Uani 1 1 d .
O17 O 0.1243(2) 0.9750(2) 0.44228(10) 0.0215(5) Uani 1 1 d .
O18 O 0.0842(2) 1.21770(19) 0.39474(10) 0.0209(5) Uani 1 1 d .
O19 O 0.0597(2) 1.00610(19) 0.32639(9) 0.0187(4) Uani 1 1 d .
O20 O 0.1064(2) 0.7027(2) 0.10905(10) 0.0229(5) Uani 1 1 d .
O21 O 0.1756(2) 0.21240(19) 0.07964(9) 0.0199(5) Uani 1 1 d .
O22 O -0.5912(2) 1.0025(2) 0.44472(9) 0.0203(5) Uani 1 1 d .
O23 O 0.3123(2) 0.71399(19) -0.02218(9) 0.0189(4) Uani 1 1 d .
O24 O 0.2118(2) 0.45610(19) 0.03196(10) 0.0198(5) Uani 1 1 d .
O25 O -0.13737(19) 1.0729(2) 0.42913(9) 0.0190(4) Uani 1 1 d .
O26 O -0.4110(2) 1.1853(2) 0.46134(10) 0.0212(5) Uani 1 1 d .
O27 O 0.1202(2) 0.70879(19) 0.35403(9) 0.0196(5) Uani 1 1 d .
O28 O 0.5385(2) 0.83595(19) -0.07161(10) 0.0197(5) Uani 1 1 d .
P1 P -0.55163(7) 1.15523(7) 0.43509(3) 0.01520(15) Uani 1 1 d D
P2 P 0.44146(7) 0.94916(7) 0.21997(3) 0.01708(16) Uani 1 1 d D
P3 P 0.13435(7) 0.64853(7) 0.42457(3) 0.01456(15) Uani 1 1 d .
P4 P 0.03311(7) 1.06564(7) 0.40002(3) 0.01426(15) Uani 1 1 d .
P5 P 0.37924(7) 0.85856(7) -0.03119(3) 0.01525(15) Uani 1 1 d .
P6 P 0.04232(7) 0.83414(7) 0.15270(3) 0.01399(15) Uani 1 1 d .
P7 P 0.15793(7) 0.31134(7) 0.02037(3) 0.01394(15) Uani 1 1 d .
N3 N 0.2955(4) 0.3503(4) 0.6451(2) 0.0621(10) Uiso 1 1 d .
C8 C 0.2995(6) 0.1953(6) 0.6569(3) 0.0805(16) Uiso 1 1 d .
H8A H 0.2830 0.1763 0.7057 0.121 Uiso 1 1 calc R
H8B H 0.3967 0.1522 0.6353 0.121 Uiso 1 1 calc R
H8C H 0.2216 0.1568 0.6376 0.121 Uiso 1 1 calc R
C11 C 0.4054(9) 0.4091(6) 0.6000(5) 0.161(4) Uiso 1 1 d D
H11 H 0.4994 0.3730 0.5761 0.193 Uiso 1 1 calc R
C12 C 0.1798(8) 0.4421(8) 0.6675(4) 0.108(2) Uiso 1 1 d .
H12 H 0.0908 0.4156 0.6953 0.130 Uiso 1 1 calc R
N4 N 0.3296(6) 0.5413(6) 0.6018(3) 0.174(3) Uiso 1 1 d D
H4 H 0.3664 0.6044 0.5729 0.080 Uiso 1 1 calc .
C9 C 0.1993(7) 0.5765(8) 0.6474(3) 0.123(3) Uiso 1 1 d D
H9 H 0.1440 0.6622 0.6600 0.148 Uiso 1 1 calc R
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'
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'
N N 0.0061 0.0033 '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'
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
O23 Al1 O10 107.32(10) . 2_565
O23 Al1 O20 113.35(10) . .
O10 Al1 O20 108.92(10) 2_565 .
O23 Al1 O24 107.68(9) . .
O10 Al1 O24 111.80(10) 2_565 .
O20 Al1 O24 107.84(10) . .
O9 Al2 O13 111.97(11) 2_575 .
O9 Al2 O2 110.98(10) 2_575 1_455
O13 Al2 O2 108.14(10) . 1_455
O9 Al2 O8 110.61(10) 2_575 2_565
O13 Al2 O8 107.37(10) . 2_565
O2 Al2 O8 107.60(10) 1_455 2_565
O14 Al3 O11 112.12(10) . .
O14 Al3 O19 114.41(10) . .
O11 Al3 O19 107.51(10) . .
O14 Al3 O27 105.58(10) . .
O11 Al3 O27 105.48(10) . .
O19 Al3 O27 111.42(9) . .
O25 Al4 O22 128.78(10) . 2_476
O25 Al4 O15 112.81(9) . 2_576
O22 Al4 O15 118.32(9) 2_476 2_576
O25 Al4 O17 90.70(9) . 2_576
O22 Al4 O17 90.92(9) 2_476 2_576
O15 Al4 O17 91.37(9) 2_576 2_576
O25 Al4 O26 89.50(9) . .
O22 Al4 O26 87.90(9) 2_476 .
O15 Al4 O26 89.79(9) 2_576 .
O17 Al4 O26 178.63(10) 2_576 .
O12 Al5 O16 111.60(10) 1_565 2_576
O12 Al5 O7 107.63(10) 1_565 1_655
O16 Al5 O7 105.03(10) 2_576 1_655
O12 Al5 O18 110.72(10) 1_565 .
O16 Al5 O18 109.34(10) 2_576 .
O7 Al5 O18 112.40(10) 1_655 .
O5 Al6 O6 115.85(10) 2_675 2_675
O5 Al6 O21 125.07(10) 2_675 2_665
O6 Al6 O21 119.07(9) 2_675 2_665
O5 Al6 O4 91.03(9) 2_675 2_675
O6 Al6 O4 91.28(10) 2_675 2_675
O21 Al6 O4 88.26(9) 2_665 2_675
O5 Al6 O28 91.22(9) 2_675 .
O6 Al6 O28 90.20(10) 2_675 .
O21 Al6 O28 88.21(9) 2_665 .
O4 Al6 O28 176.46(9) 2_675 .
C5 C1 N2 119.6(3) . .
C5 C1 N1 43.3(3) . .
N2 C1 N1 80.8(3) . .
N2 C2 C10 103.5(3) . .
N2 C3 N1 114.0(6) . .
N1 C5 C1 86.1(4) . .
C5 N1 C3 119.9(5) . .
C5 N1 C4 112.3(6) . .
C3 N1 C4 125.1(5) . .
C5 N1 C1 50.5(2) . .
C3 N1 C1 74.3(4) . .
C4 N1 C1 160.4(5) . .
C3 N2 C2 133.0(6) . .
C3 N2 C1 90.9(5) . .
C2 N2 C1 135.7(4) . .
P2 O2 Al2 136.18(14) . 1_655
P6 O4 Al6 148.66(13) . 2_675
P5 O5 Al6 147.27(14) . 2_675
P2 O6 Al6 138.40(13) . 2_675
P1 O7 Al5 132.61(14) . 1_455
P7 O8 Al2 147.56(15) . 2_565
P5 O9 Al2 139.94(15) . 2_575
P7 O10 Al1 153.98(14) . 2_565
P6 O11 Al3 144.86(13) . .
P3 O12 Al5 143.31(12) . 1_545
P6 O13 Al2 147.41(13) . .
P2 O14 Al3 130.34(13) . .
P3 O15 Al4 136.17(12) . 2_576
P3 O16 Al5 157.05(15) . 2_576
P4 O17 Al4 167.57(14) . 2_576
P4 O18 Al5 133.28(12) . .
P4 O19 Al3 130.25(12) . .
P6 O20 Al1 145.07(13) . .
P7 O21 Al6 139.98(12) . 2_665
P1 O22 Al4 142.22(12) . 2_476
P5 O23 Al1 139.50(12) . .
P7 O24 Al1 141.28(13) . .
P4 O25 Al4 139.22(13) . .
P1 O26 Al4 143.44(13) . .
P3 O27 Al3 149.46(14) . .
P5 O28 Al6 138.22(12) . .
O26 P1 O22 113.73(11) . .
O26 P1 O1 109.15(12) . .
O22 P1 O1 110.18(11) . .
O26 P1 O7 107.57(11) . .
O22 P1 O7 109.87(11) . .
O1 P1 O7 106.03(11) . .
O3 P2 O6 112.99(11) . .
O3 P2 O14 111.38(10) . .
O6 P2 O14 106.87(11) . .
O3 P2 O2 109.03(10) . .
O6 P2 O2 109.82(11) . .
O14 P2 O2 106.55(11) . .
O27 P3 O16 108.78(11) . .
O27 P3 O15 111.94(11) . .
O16 P3 O15 111.45(11) . .
O27 P3 O12 107.50(11) . .
O16 P3 O12 107.63(11) . .
O15 P3 O12 109.37(11) . .
O17 P4 O25 113.10(11) . .
O17 P4 O19 109.31(11) . .
O25 P4 O19 107.95(11) . .
O17 P4 O18 110.40(11) . .
O25 P4 O18 108.37(11) . .
O19 P4 O18 107.53(10) . .
O28 P5 O5 112.73(11) . .
O28 P5 O23 107.63(10) . .
O5 P5 O23 109.32(11) . .
O28 P5 O9 110.66(11) . .
O5 P5 O9 109.11(11) . .
O23 P5 O9 107.22(11) . .
O4 P6 O11 112.93(12) . .
O4 P6 O13 109.92(11) . .
O11 P6 O13 106.43(11) . .
O4 P6 O20 112.42(11) . .
O11 P6 O20 106.02(11) . .
O13 P6 O20 108.83(12) . .
O21 P7 O8 110.99(11) . .
O21 P7 O24 110.80(11) . .
O8 P7 O24 108.38(11) . .
O21 P7 O10 108.76(11) . .
O8 P7 O10 110.42(12) . .
O24 P7 O10 107.44(11) . .
C12 N3 C11 112.2(5) . .
C12 N3 C8 125.7(5) . .
C11 N3 C8 121.4(4) . .
N3 C11 N4 94.9(6) . .
N3 C12 C9 115.2(6) . .
C9 N4 C11 122.9(7) . .
C12 C9 N4 93.6(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 O23 1.7210(19) .
Al1 O10 1.724(2) 2_565
Al1 O20 1.736(2) .
Al1 O24 1.7416(19) .
Al2 O9 1.730(2) 2_575
Al2 O13 1.736(2) .
Al2 O2 1.7393(19) 1_455
Al2 O8 1.744(2) 2_565
Al3 O14 1.734(2) .
Al3 O11 1.739(2) .
Al3 O19 1.7463(19) .
Al3 O27 1.7502(19) .
Al4 O25 1.7958(18) .
Al4 O22 1.810(2) 2_476
Al4 O15 1.816(2) 2_576
Al4 O17 1.849(2) 2_576
Al4 O26 1.861(2) .
Al5 O12 1.7256(19) 1_565
Al5 O16 1.7265(19) 2_576
Al5 O7 1.731(2) 1_655
Al5 O18 1.739(2) .
Al6 O5 1.781(2) 2_675
Al6 O6 1.791(2) 2_675
Al6 O21 1.7986(19) 2_665
Al6 O4 1.867(2) 2_675
Al6 O28 1.875(2) .
C1 C5 1.5000(10) .
C1 N2 1.545(8) .
C1 N1 1.938(6) .
C2 N2 1.360(8) .
C2 C10 1.4798(10) .
C3 N2 1.331(8) .
C3 N1 1.383(9) .
C4 N1 1.444(9) .
C5 N1 1.333(8) .
O1 P1 1.4890(8) .
O2 P2 1.5499(19) .
O2 Al2 1.7393(19) 1_655
O3 P2 1.4818(9) .
O4 P6 1.497(2) .
O4 Al6 1.867(2) 2_675
O5 P5 1.510(2) .
O5 Al6 1.781(2) 2_675
O6 P2 1.516(2) .
O6 Al6 1.791(2) 2_675
O7 P1 1.5333(19) .
O7 Al5 1.731(2) 1_455
O8 P7 1.5247(19) .
O8 Al2 1.744(2) 2_565
O9 P5 1.543(2) .
O9 Al2 1.730(2) 2_575
O10 P7 1.530(2) .
O10 Al1 1.724(2) 2_565
O11 P6 1.5246(19) .
O12 P3 1.5373(19) .
O12 Al5 1.7256(19) 1_545
O13 P6 1.5303(19) .
O14 P2 1.546(2) .
O15 P3 1.522(2) .
O15 Al4 1.816(2) 2_576
O16 P3 1.5214(19) .
O16 Al5 1.7265(19) 2_576
O17 P4 1.495(2) .
O17 Al4 1.849(2) 2_576
O18 P4 1.5423(19) .
O19 P4 1.5370(19) .
O20 P6 1.537(2) .
O21 P7 1.5102(19) .
O21 Al6 1.7986(19) 2_665
O22 P1 1.517(2) .
O22 Al4 1.810(2) 2_476
O23 P5 1.5334(19) .
O24 P7 1.5256(19) .
O25 P4 1.5306(18) .
O26 P1 1.507(2) .
O27 P3 1.5195(19) .
O28 P5 1.5040(18) .
N3 C12 1.317(8) .
N3 C11 1.346(9) .
N3 C8 1.482(7) .
C11 N4 1.377(6) .
C12 C9 1.342(10) .
N4 C9 1.357(5) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4 H4 O26 0.86 2.14 2.938(6) 155.1 2_576
O1 H1 O3 0.982(15) 1.521(16) 2.4959(17) 171(3) 1_455
