#------------------------------------------------------------------------------
#$Date: 2023-12-01 17:11:06 +0100 (Fri 01 de Dec de 2023) $
#$Revision: 287938 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/00/7110079.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_7110079
loop_
_publ_author_name
'Xiaoqiang Tong'
'Wenfu Yan'
'Jihong Yu'
'Ruren Xu'
_publ_section_title
;
 A chiral open-framework fluoroaluminophosphate with enantiomeric excess
 in the bulk product
;
_journal_name_full               Chem.Commun.
_journal_page_first              11287
_journal_paper_doi               10.1039/c3cc47241h
_journal_volume                  49
_journal_year                    2013
_chemical_absolute_configuration unk
_chemical_formula_sum            'C4 H22 Al6 F6 N3 O18 P3'
_chemical_formula_weight         769.04
_chemical_name_common            AlPO-JU89-7
_space_group_crystal_system      trigonal
_space_group_IT_number           152
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_atom_sites_solution_hydrogens   geom
_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                120.00
_cell_formula_units_Z            1
_cell_length_a                   9.3376(4)
_cell_length_b                   9.3376(4)
_cell_length_c                   6.9910(7)
_cell_measurement_temperature    296(2)
_cell_volume                     527.89(6)
_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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 5.0cm
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3878
_diffrn_reflns_theta_full        28.17
_diffrn_reflns_theta_max         28.17
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881. 65 Friedel pairs'
_refine_ls_abs_structure_Flack   0.32(20)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         883
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0303
_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)+(0.0569P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0834
_reflns_number_gt                828
_reflns_number_total             883
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc47241h.txt
_cod_data_source_block           7
_cod_original_sg_symbol_H-M      P3(1)21
_cod_database_code               7110079
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'
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
P1 P 0.55071(10) 0.55071(10) 0.0000 0.0089(2) Uani 1 2 d S
Al1 Al 0.47881(10) 0.83784(9) -0.05618(10) 0.0096(2) Uani 1 1 d .
F1 F 0.6821(3) 1.0000 -0.1667 0.0140(5) Uani 1 2 d S
F2 F 0.4319(2) 1.0000 -0.1667 0.0167(5) Uani 1 2 d S
O1 O 0.2703(2) 0.6987(2) 0.0404(2) 0.0126(4) Uani 1 1 d .
H1 H 0.1936 0.6411 -0.0417 0.015 Uiso 1 1 d R
O2 O 0.5726(3) 0.7215(2) 0.0407(2) 0.0147(4) Uani 1 1 d .
O3 O 0.4344(2) 0.4672(2) -0.1693(3) 0.0136(4) Uani 1 1 d .
C1 C 0.0962(11) 0.8719(11) -0.2865(12) 0.063(2) Uani 0.67 1 d P
N1 N 0.103(2) 1.0000 -0.1667 0.40(2) Uani 1 2 d S
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
P1 0.0102(3) 0.0102(3) 0.0084(4) 0.00005(16) -0.00005(16) 0.0067(4)
Al1 0.0115(4) 0.0088(4) 0.0083(3) -0.0006(3) 0.0004(3) 0.0049(3)
F1 0.0153(8) 0.0120(11) 0.0136(11) 0.0008(8) 0.0004(4) 0.0060(5)
F2 0.0168(8) 0.0166(12) 0.0166(10) 0.0009(9) 0.0005(5) 0.0083(6)
O1 0.0082(8) 0.0145(9) 0.0094(7) -0.0004(7) -0.0011(6) 0.0014(7)
O2 0.0205(10) 0.0117(9) 0.0143(9) -0.0017(8) -0.0050(7) 0.0098(8)
O3 0.0166(10) 0.0146(10) 0.0124(9) -0.0018(7) -0.0036(8) 0.0100(8)
C1 0.047(4) 0.060(5) 0.051(4) -0.002(4) 0.010(3) 0.003(4)
N1 0.24(2) 0.32(3) 0.68(7) 0.19(4) 0.09(2) 0.159(15)
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'
F F 0.0171 0.0103 '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'
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
O2 P1 O2 107.95(18) . 4
O2 P1 O3 111.47(10) . .
O2 P1 O3 110.56(10) 4 .
O2 P1 O3 110.56(10) . 4
O2 P1 O3 111.47(10) 4 4
O3 P1 O3 104.87(15) . 4
O2 Al1 O1 95.53(9) . .
O2 Al1 O3 91.39(9) . 2_665
O1 Al1 O3 90.14(9) . 2_665
O2 Al1 O1 94.17(9) . 3_564
O1 Al1 O1 92.96(8) . 3_564
O3 Al1 O1 173.35(9) 2_665 3_564
O2 Al1 F1 92.26(9) . .
O1 Al1 F1 172.18(10) . .
O3 Al1 F1 88.89(6) 2_665 .
O1 Al1 F1 87.24(6) 3_564 .
O2 Al1 F2 166.86(9) . .
O1 Al1 F2 97.17(9) . .
O3 Al1 F2 85.20(6) 2_665 .
O1 Al1 F2 88.56(6) 3_564 .
F1 Al1 F2 75.01(8) . .
Al1 F1 Al1 106.27(12) 5_674 .
Al1 F2 Al1 103.70(11) 5_674 .
Al1 O1 Al1 138.89(10) . 2_665
P1 O2 Al1 134.02(13) . .
P1 O3 Al1 140.25(12) . 3_564
N1 C1 C1 105.2(10) . 6_554
C1 N1 C1 136.4(18) . 5_674
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 O2 1.5296(19) .
P1 O2 1.5296(19) 4
P1 O3 1.5305(18) .
P1 O3 1.5305(18) 4
Al1 O2 1.8325(19) .
Al1 O1 1.8453(18) .
Al1 O3 1.8636(18) 2_665
Al1 O1 1.8723(18) 3_564
Al1 F1 1.9023(17) .
Al1 F2 1.9353(15) .
F1 Al1 1.9023(17) 5_674
F2 Al1 1.9353(16) 5_674
O1 Al1 1.8723(18) 2_665
O3 Al1 1.8636(18) 3_564
C1 N1 1.435(11) .
C1 C1 1.688(18) 6_554
N1 C1 1.435(11) 5_674
