#------------------------------------------------------------------------------
#$Date: 2016-03-26 11:42:33 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180214 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/00/7110077.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_7110077
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-JU89-5
_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                   9.362(3)
_cell_length_b                   9.362(3)
_cell_length_c                   7.004(5)
_cell_measurement_temperature    296(2)
_cell_volume                     531.6(4)
_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  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3958
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881. 71 Friedel pairs'
_refine_ls_abs_structure_Flack   0.02(24)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         895
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0327
_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)+(0.0581P)²+0.0266P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0922
_reflns_number_gt                822
_reflns_number_total             895
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc47241h.txt
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      P3(1)21
_cod_database_code               7110077
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 0.16200(10) 0.52099(12) 0.05633(11) 0.0095(2) Uani 1 1 d .
P1 P 0.44934(12) 0.44934(12) 0.0000 0.0092(2) Uani 1 2 d S
F1 F 0.0000 0.3178(3) 0.1667 0.0143(5) Uani 1 2 d S
F3 F 0.0000 0.5686(3) 0.1667 0.0165(6) Uani 1 2 d S
O1 O 0.3015(3) 0.7300(2) -0.0398(3) 0.0122(4) Uani 1 1 d .
H1 H 0.3457 0.8122 0.0621 0.015 Uiso 1 1 d R
O2 O 0.2785(3) 0.4272(3) -0.0408(3) 0.0152(5) Uani 1 1 d .
O3 O 0.0325(3) 0.4672(3) -0.1639(3) 0.0132(5) Uani 1 1 d .
C C -0.1277(12) 0.7753(14) 0.0453(12) 0.058(2) Uani 0.67 1 d P
N N 0.0000 0.899(2) 0.1667 0.39(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
Al1 0.0085(4) 0.0126(4) 0.0067(4) 0.0007(3) -0.0001(3) 0.0049(4)
P1 0.0118(4) 0.0118(4) 0.0064(4) 0.00019(19) -0.00019(19) 0.0078(4)
F1 0.0136(13) 0.0161(10) 0.0124(12) 0.0013(5) 0.0026(10) 0.0068(6)
F3 0.0160(14) 0.0177(10) 0.0151(11) 0.0009(5) 0.0019(11) 0.0080(7)
O1 0.0140(11) 0.0107(10) 0.0077(8) -0.0002(7) 0.0010(8) 0.0030(9)
O2 0.0112(10) 0.0231(12) 0.0134(10) -0.0047(9) -0.0020(9) 0.0102(9)
O3 0.0128(10) 0.0161(11) 0.0092(9) 0.0014(8) -0.0021(7) 0.0061(10)
C 0.061(6) 0.091(7) 0.042(4) -0.013(4) -0.006(4) 0.054(6)
N 0.31(3) 0.24(2) 0.64(7) 0.10(2) 0.21(4) 0.155(16)
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 95.55(11) . .
O2 Al1 O3 91.47(10) . .
O1 Al1 O3 90.24(10) . .
O2 Al1 O1 94.26(10) . 2_665
O1 Al1 O1 92.83(9) . 2_665
O3 Al1 O1 173.21(10) . 2_665
O2 Al1 F1 92.26(11) . .
O1 Al1 F1 172.16(11) . .
O3 Al1 F1 88.88(8) . .
O1 Al1 F1 87.26(8) 2_665 .
O2 Al1 F3 167.03(11) . .
O1 Al1 F3 96.97(10) . .
O3 Al1 F3 85.09(8) . .
O1 Al1 F3 88.52(8) 2_665 .
F1 Al1 F3 75.20(10) . .
O3 P1 O3 104.94(18) 2_665 5_664
O3 P1 O2 111.62(11) 2_665 .
O3 P1 O2 110.46(12) 5_664 .
O3 P1 O2 110.46(12) 2_665 4
O3 P1 O2 111.62(11) 5_664 4
O2 P1 O2 107.8(2) . 4
Al1 F1 Al1 106.22(14) 6 .
Al1 F3 Al1 103.39(13) 6 .
Al1 O1 Al1 138.70(12) . 3_564
P1 O2 Al1 133.94(15) . .
P1 O3 Al1 140.26(14) 3_564 .
N C C 103.9(11) . 4_465
C N C 135(2) 6 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 O2 1.839(2) .
Al1 O1 1.853(2) .
Al1 O3 1.869(2) .
Al1 O1 1.878(2) 2_665
Al1 F1 1.905(2) .
Al1 F3 1.9419(19) .
P1 O3 1.532(2) 2_665
P1 O3 1.532(2) 5_664
P1 O2 1.533(2) .
P1 O2 1.533(2) 4
F1 Al1 1.905(2) 6
F3 Al1 1.9419(19) 6
O1 Al1 1.878(2) 3_564
O3 P1 1.532(2) 3_564
C N 1.451(12) .
C C 1.70(2) 4_465
N C 1.451(12) 6
