#------------------------------------------------------------------------------
#$Date: 2016-03-26 11:42:33 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180214 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/00/7110078.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_7110078
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 ad
_chemical_formula_sum            'C4 H22 Al6 F6 N3 O18 P3'
_chemical_formula_weight         769.04
_chemical_name_common            AlPO-JU89-6
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           152
_symmetry_cell_setting           trigonal
_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                   9.3425(2)
_cell_length_b                   9.3425(2)
_cell_length_c                   6.9940(3)
_cell_measurement_temperature    296(2)
_cell_volume                     528.67(3)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0186
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3946
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_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    0.684
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881. 70 Friedel pairs'
_refine_ls_abs_structure_Flack   0.08(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0271
_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)+(0.0524P)²+0.2037P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0761
_reflns_number_gt                864
_reflns_number_total             894
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc47241h.txt
_cod_data_source_block           6
_cod_original_sg_symbol_H-M      P3(1)21
_cod_database_code               7110078
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
Al1 Al 0.16218(7) 0.52118(8) 0.05622(9) 0.00892(17) Uani 1 1 d .
P1 P 0.44940(8) 0.44940(8) 0.0000 0.00809(18) Uani 1 2 d S
F1 F 0.0000 0.3179(2) 0.1667 0.0134(4) Uani 1 2 d S
F2 F 0.0000 0.5683(2) 0.1667 0.0155(4) Uani 1 2 d S
O1 O 0.3014(2) 0.73033(18) -0.0397(2) 0.0122(3) Uani 1 1 d .
H1 H 0.3577 0.8206 0.0512 0.015 Uiso 1 1 d R
O2 O 0.2784(2) 0.4270(2) -0.0405(2) 0.0143(3) Uani 1 1 d .
O3 O 0.03266(19) 0.46686(19) -0.1637(2) 0.0124(3) Uani 1 1 d .
N1 N 0.0000 0.897(2) 0.1667 0.39(2) Uani 1 2 d S
C2 C -0.1267(9) 0.7760(12) 0.0453(9) 0.0577(18) Uani 0.67 1 d P
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
Al1 0.0079(3) 0.0110(3) 0.0074(3) 0.0006(2) -0.0003(2) 0.0044(2)
P1 0.0100(3) 0.0100(3) 0.0068(3) -0.00008(13) 0.00008(13) 0.0070(3)
F1 0.0111(9) 0.0140(7) 0.0142(9) 0.0007(3) 0.0014(7) 0.0055(4)
F2 0.0150(9) 0.0155(7) 0.0160(9) 0.0010(4) 0.0019(7) 0.0075(5)
O1 0.0138(8) 0.0088(7) 0.0090(6) -0.0006(5) 0.0001(6) 0.0019(6)
O2 0.0111(7) 0.0188(8) 0.0149(7) -0.0047(6) -0.0012(6) 0.0089(6)
O3 0.0112(7) 0.0133(8) 0.0106(7) 0.0015(6) -0.0022(5) 0.0045(6)
N1 0.33(3) 0.25(2) 0.61(6) 0.09(2) 0.18(4) 0.167(15)
C2 0.057(4) 0.095(6) 0.041(3) -0.011(3) -0.004(3) 0.052(4)
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 Al1 O1 95.77(8) . .
O2 Al1 O3 91.40(7) . .
O1 Al1 O3 90.35(7) . .
O2 Al1 O1 94.24(8) . 2_665
O1 Al1 O1 92.99(7) . 2_665
O3 Al1 O1 173.12(8) . 2_665
O2 Al1 F1 92.16(8) . .
O1 Al1 F1 172.05(8) . .
O3 Al1 F1 88.78(5) . .
O1 Al1 F1 87.08(5) 2_665 .
O2 Al1 F2 166.81(8) . .
O1 Al1 F2 96.98(8) . .
O3 Al1 F2 85.18(5) . .
O1 Al1 F2 88.44(5) 2_665 .
F1 Al1 F2 75.07(7) . .
O2 P1 O2 107.63(15) 4 .
O2 P1 O3 110.63(8) 4 2_665
O2 P1 O3 111.57(8) . 2_665
O2 P1 O3 111.57(8) 4 5_664
O2 P1 O3 110.63(8) . 5_664
O3 P1 O3 104.85(12) 2_665 5_664
Al1 F1 Al1 106.26(11) 6 .
Al1 F2 Al1 103.61(10) 6 .
Al1 O1 Al1 138.54(9) . 3_564
P1 O2 Al1 133.94(11) . .
P1 O3 Al1 140.11(10) 3_564 .
C2 N1 C2 136.2(18) 6 .
N1 C2 C2 104.6(10) . 4_465
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 O2 1.8347(17) .
Al1 O1 1.8490(16) .
Al1 O3 1.8640(15) .
Al1 O1 1.8746(16) 2_665
Al1 F1 1.9033(14) .
Al1 F2 1.9375(13) .
P1 O2 1.5303(16) 4
P1 O2 1.5303(16) .
P1 O3 1.5332(16) 2_665
P1 O3 1.5332(16) 5_664
F1 Al1 1.9033(14) 6
F2 Al1 1.9375(13) 6
O1 Al1 1.8746(16) 3_564
O3 P1 1.5332(16) 3_564
N1 C2 1.435(10) 6
N1 C2 1.435(10) .
C2 C2 1.696(15) 4_465
