#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:52:48 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179868 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/64/7016418.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_7016418
loop_
_publ_author_name
'Guo, Yanan'
'Song, Xiaowei'
'Li, Jiyang'
'Li, Yi'
'Han, Yide'
'Yu, Jihong'
'Xu, Ruren'
_publ_section_title
;
 Syntheses and characterizations of heteroatom-containing
 open-framework aluminophosphates.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9289
_journal_page_last               9294
_journal_paper_doi               10.1039/c1dt10430f
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C6 H8 Al3 Fe N4 O16 P4'
_chemical_formula_weight         652.83
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                92.266(3)
_cell_angle_beta                 91.932(3)
_cell_angle_gamma                116.719(3)
_cell_formula_units_Z            2
_cell_length_a                   8.7558(15)
_cell_length_b                   9.0435(16)
_cell_length_c                   14.117(2)
_cell_measurement_temperature    296(2)
_cell_volume                     996.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0482
_diffrn_reflns_av_sigmaI/netI    0.1032
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6435
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    1.303
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             650
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.955
_refine_diff_density_min         -1.238
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4064
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0635P)²+5.8137P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1548
_refine_ls_wR_factor_ref         0.1789
_reflns_number_gt                2623
_reflns_number_total             4064
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10430f.txt
_cod_data_source_block           p-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               7016418
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
Fe1 Fe 0.59148(15) 0.27812(15) 0.23374(8) 0.0209(3) Uani 1 1 d .
Al1 Al 1.1403(3) 0.4318(3) 0.40330(15) 0.0109(5) Uani 1 1 d .
Al2 Al 0.8083(3) 0.7892(3) 0.24825(15) 0.0096(5) Uani 1 1 d .
Al3 Al 0.1291(3) 0.4672(3) 0.12679(15) 0.0112(5) Uani 1 1 d .
P1 P 0.9003(2) 0.5937(2) 0.37918(13) 0.0112(4) Uani 1 1 d .
P2 P 0.8992(2) 0.1694(2) 0.24986(13) 0.0122(4) Uani 1 1 d .
P3 P 0.8334(2) 0.5530(2) 0.09221(13) 0.0117(4) Uani 1 1 d .
P4 P 0.4311(2) 0.5467(2) 0.26634(13) 0.0124(4) Uani 1 1 d .
O1 O 0.7200(6) 0.1485(7) 0.2407(4) 0.0184(12) Uani 1 1 d .
O2 O 0.4610(7) 0.4061(7) 0.2269(4) 0.0186(12) Uani 1 1 d .
O3 O 0.7057(7) 0.3812(6) 0.1161(4) 0.0180(12) Uani 1 1 d .
O4 O 0.9874(7) 0.2461(7) 0.3479(4) 0.0219(12) Uani 1 1 d .
O5 O 1.0688(6) 0.5825(7) 0.3900(4) 0.0199(12) Uani 1 1 d .
O6 O 0.8357(7) 0.5978(7) 0.4780(4) 0.0201(12) Uani 1 1 d .
O7 O 0.9365(6) 0.7570(6) 0.3353(4) 0.0170(12) Uani 1 1 d .
O8 O 0.8043(7) 0.6908(6) 0.1403(3) 0.0158(11) Uani 1 1 d .
O9 O 0.8208(7) 0.5700(7) -0.0147(3) 0.0220(13) Uani 1 1 d .
O10 O 1.0164(7) 0.5827(7) 0.1210(4) 0.0194(12) Uani 1 1 d .
O11 O 0.5981(6) 0.7075(6) 0.2857(4) 0.0156(11) Uani 1 1 d .
O12 O 0.3434(6) 0.5062(7) 0.3605(4) 0.0194(12) Uani 1 1 d .
O13 O 0.3153(7) 0.5824(7) 0.1966(4) 0.0200(12) Uani 1 1 d .
O14 O 0.7690(7) 0.4510(7) 0.3174(4) 0.0195(12) Uani 1 1 d .
O15 O 0.8945(7) -0.0005(6) 0.2360(4) 0.0175(12) Uani 1 1 d .
O16 O 1.0103(7) 0.2775(7) 0.1740(4) 0.0202(12) Uani 1 1 d .
N1 N 0.4108(8) 0.0925(8) 0.1417(5) 0.0211(15) Uani 1 1 d .
N2 N 0.3072(10) -0.1154(10) 0.0340(5) 0.038(2) Uani 1 1 d .
H2 H 0.2908 -0.2047 0.0020 0.045 Uiso 1 1 calc R
N3 N 0.4603(9) 0.1671(9) 0.3531(5) 0.0229(15) Uani 1 1 d .
N4 N 0.3771(14) 0.1367(14) 0.4988(6) 0.071(3) Uani 1 1 d .
H4 H 0.3697 0.1591 0.5578 0.085 Uiso 1 1 calc R
C1 C 0.2949(12) 0.1077(14) 0.0811(7) 0.042(3) Uani 1 1 d .
H1 H 0.2658 0.1947 0.0851 0.050 Uiso 1 1 calc R
C2 C 0.2287(13) -0.0178(14) 0.0155(7) 0.044(3) Uani 1 1 d .
H2A H 0.1463 -0.0354 -0.0327 0.053 Uiso 1 1 calc R
C3 C 0.4128(11) -0.0481(11) 0.1098(6) 0.030(2) Uani 1 1 d .
H3 H 0.4797 -0.0926 0.1373 0.036 Uiso 1 1 calc R
C4 C 0.4776(15) 0.2391(15) 0.4381(7) 0.050(3) Uani 1 1 d .
H4A H 0.5523 0.3500 0.4538 0.060 Uiso 1 1 calc R
C5 C 0.2917(13) -0.0055(13) 0.4511(7) 0.084(5) Uani 1 1 d U
H5 H 0.2086 -0.1014 0.4747 0.101 Uiso 1 1 calc R
C6 C 0.3424(13) 0.0092(13) 0.3639(7) 0.086(5) Uani 1 1 d RU
H6 H 0.3031 -0.0762 0.3167 0.104 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'
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'
Fe Fe 0.3463 0.8444 '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
O14 Fe1 O1 89.1(2) . .
O14 Fe1 O2 91.2(2) . .
O1 Fe1 O2 179.5(2) . .
O14 Fe1 O3 92.9(2) . .
O1 Fe1 O3 91.4(2) . .
O2 Fe1 O3 88.9(2) . .
O14 Fe1 N1 177.5(2) . .
O1 Fe1 N1 88.9(2) . .
O2 Fe1 N1 90.7(2) . .
O3 Fe1 N1 85.6(2) . .
O14 Fe1 N3 89.4(2) . .
O1 Fe1 N3 90.4(2) . .
O2 Fe1 N3 89.3(2) . .
O3 Fe1 N3 177.2(2) . .
N1 Fe1 N3 92.2(3) . .
O6 Al1 O12 105.8(3) 2_766 1_655
O6 Al1 O4 108.6(3) 2_766 .
O12 Al1 O4 115.3(3) 1_655 .
O6 Al1 O5 110.7(3) 2_766 .
O12 Al1 O5 108.2(3) 1_655 .
O4 Al1 O5 108.2(3) . .
O15 Al2 O8 109.2(3) 1_565 .
O15 Al2 O7 107.3(3) 1_565 .
O8 Al2 O7 111.8(3) . .
O15 Al2 O11 112.0(3) 1_565 .
O8 Al2 O11 108.3(3) . .
O7 Al2 O11 108.4(3) . .
O9 Al3 O13 109.7(3) 2_665 .
O9 Al3 O10 109.6(3) 2_665 1_455
O13 Al3 O10 107.6(3) . 1_455
O9 Al3 O16 108.0(3) 2_665 1_455
O13 Al3 O16 110.4(3) . 1_455
O10 Al3 O16 111.7(3) 1_455 1_455
O14 P1 O5 111.5(3) . .
O14 P1 O7 109.8(3) . .
O5 P1 O7 108.1(3) . .
O14 P1 O6 110.7(3) . .
O5 P1 O6 108.4(3) . .
O7 P1 O6 108.1(3) . .
O1 P2 O15 108.7(3) . .
O1 P2 O16 111.9(3) . .
O15 P2 O16 107.3(3) . .
O1 P2 O4 112.4(3) . .
O15 P2 O4 108.1(3) . .
O16 P2 O4 108.3(3) . .
O3 P3 O8 113.6(3) . .
O3 P3 O9 109.6(3) . .
O8 P3 O9 106.6(3) . .
O3 P3 O10 110.1(3) . .
O8 P3 O10 108.1(3) . .
O9 P3 O10 108.6(3) . .
O2 P4 O12 111.4(3) . .
O2 P4 O13 110.3(3) . .
O12 P4 O13 107.7(3) . .
O2 P4 O11 112.5(3) . .
O12 P4 O11 106.8(3) . .
O13 P4 O11 107.8(3) . .
P2 O1 Fe1 141.3(3) . .
P4 O2 Fe1 148.5(3) . .
P3 O3 Fe1 135.2(3) . .
P2 O4 Al1 141.2(4) . .
P1 O5 Al1 139.1(4) . .
P1 O6 Al1 145.3(4) . 2_766
P1 O7 Al2 126.9(3) . .
P3 O8 Al2 144.3(3) . .
P3 O9 Al3 148.9(4) . 2_665
P3 O10 Al3 137.5(4) . 1_655
P4 O11 Al2 136.8(3) . .
P4 O12 Al1 139.8(4) . 1_455
P4 O13 Al3 136.7(4) . .
P1 O14 Fe1 175.3(4) . .
P2 O15 Al2 153.9(4) . 1_545
P2 O16 Al3 152.5(4) . 1_655
C3 N1 C1 104.0(7) . .
C3 N1 Fe1 127.3(6) . .
C1 N1 Fe1 126.4(6) . .
C3 N2 C2 107.9(8) . .
C3 N2 H2 126.1 . .
C2 N2 H2 126.1 . .
C4 N3 C6 103.0(8) . .
C4 N3 Fe1 126.6(7) . .
C6 N3 Fe1 130.4(6) . .
C5 N4 C4 105.9(9) . .
C5 N4 H4 127.1 . .
C4 N4 H4 127.1 . .
C2 C1 N1 111.4(9) . .
C2 C1 H1 124.3 . .
N1 C1 H1 124.3 . .
C1 C2 N2 105.6(9) . .
C1 C2 H2A 127.2 . .
N2 C2 H2A 127.2 . .
N2 C3 N1 111.2(8) . .
N2 C3 H3 124.4 . .
N1 C3 H3 124.4 . .
N3 C4 N4 112.5(10) . .
N3 C4 H4A 123.7 . .
N4 C4 H4A 123.7 . .
N4 C5 C6 108.7(6) . .
N4 C5 H5 125.7 . .
C6 C5 H5 125.7 . .
C5 C6 N3 109.9(5) . .
C5 C6 H6 125.0 . .
N3 C6 H6 125.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O14 1.950(5) .
Fe1 O1 1.959(5) .
Fe1 O2 1.961(5) .
Fe1 O3 2.006(5) .
Fe1 N1 2.075(7) .
Fe1 N3 2.096(7) .
Al1 O6 1.728(5) 2_766
Al1 O12 1.734(5) 1_655
Al1 O4 1.740(6) .
Al1 O5 1.751(6) .
Al2 O15 1.721(5) 1_565
Al2 O8 1.726(5) .
Al2 O7 1.756(5) .
Al2 O11 1.757(5) .
Al3 O9 1.717(5) 2_665
Al3 O13 1.732(6) .
Al3 O10 1.732(6) 1_455
Al3 O16 1.733(5) 1_455
P1 O14 1.502(5) .
P1 O5 1.527(5) .
P1 O7 1.527(5) .
P1 O6 1.528(5) .
P2 O1 1.494(5) .
P2 O15 1.523(5) .
P2 O16 1.531(5) .
P2 O4 1.538(5) .
P3 O3 1.511(5) .
P3 O8 1.520(5) .
P3 O9 1.528(5) .
P3 O10 1.537(5) .
P4 O2 1.500(5) .
P4 O12 1.531(5) .
P4 O13 1.534(5) .
P4 O11 1.536(5) .
O6 Al1 1.728(5) 2_766
O9 Al3 1.717(5) 2_665
O10 Al3 1.732(6) 1_655
O12 Al1 1.734(5) 1_455
O15 Al2 1.721(5) 1_545
O16 Al3 1.733(5) 1_655
N1 C3 1.341(11) .
N1 C1 1.363(11) .
N2 C3 1.321(11) .
N2 C2 1.369(13) .
N2 H2 0.8600 .
N3 C4 1.313(12) .
N3 C6 1.353(11) .
N4 C5 1.304(14) .
N4 C4 1.323(13) .
N4 H4 0.8600 .
C1 C2 1.330(13) .
C1 H1 0.9300 .
C2 H2A 0.9300 .
C3 H3 0.9300 .
C4 H4A 0.9300 .
C5 C6 1.3131 .
C5 H5 0.9300 .
C6 H6 0.9300 .
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
N2 H2 O3 0.86 2.27 3.101(10) 161.8 2_655
N4 H4 O11 0.86 2.42 3.260(11) 165.4 2_666
