#------------------------------------------------------------------------------
#$Date: 2020-03-27 05:50:20 +0200 (Fri, 27 Mar 2020) $
#$Revision: 249769 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/02/7240209.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_7240209
loop_
_publ_author_name
'Hao, Yucheng'
'Pan, Yang'
'Lin, Yuan'
'He, Linbo'
'Ge, Guangjie'
'Ruan, Yu'
'Zhou, Haida'
'Xue, Yang'
'Koirala, Kisan'
_publ_section_title
;
 Highly Porous Aluminophosphates with Unique Three Dimensional Open
 Framework Structures from Mild Hydrothermal Syntheses
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00075B
_journal_year                    2020
_chemical_formula_sum            'Al1.17 O6.33 P1.83'
_chemical_formula_weight         189.59
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-03-10 deposited with the CCDC.	2020-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   7.8692(5)
_cell_length_b                   7.8692(5)
_cell_length_c                   7.0721(6)
_cell_measurement_reflns_used    916
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.3740
_cell_measurement_theta_min      2.9800
_cell_volume                     379.26(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.860
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1550
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.446
_diffrn_reflns_theta_min         2.989
_exptl_absorpt_coefficient_mu    0.969
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47494
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.490
_exptl_crystal_description       block
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         356
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0245P)²+0.0506P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0515
_refine_ls_wR_factor_ref         0.0538
_reflns_Friedel_coverage         0.000
_reflns_number_gt                296
_reflns_number_total             356
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00075b2.cif
_cod_data_source_block           a_CCDC1
_cod_original_cell_volume        379.26(6)
_cod_database_code               7240209
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.63918(9) 0.95126(10) 0.2500 0.00597(19) Uani 0.9167 2 d DS T P . .
Al1 Al 0.3333 0.6667 -0.05535(11) 0.0052(2) Uani 0.875 3 d S T P . .
O1 O 0.6160(3) 1.1347(3) 0.2500 0.0125(4) Uani 1 2 d S T P . .
O2 O 0.55760(18) 0.83422(18) 0.07085(17) 0.0146(3) Uani 1 1 d . . . . .
O3 O 0.8511(19) 1.029(2) 0.2500 0.056(5) Uani 0.208(8) 2 d DS T . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
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
_geom_angle_publ_flag
O3 P1 O2 107.7(3) . 10_556 ?
O3 P1 O2 107.7(3) . . ?
O2 P1 O2 114.30(10) 10_556 . ?
O3 P1 O1 104.7(6) . . ?
O2 P1 O1 110.98(6) 10_556 . ?
O2 P1 O1 110.98(6) . . ?
O2 Al1 O2 98.07(6) 3_565 . ?
O2 Al1 O2 98.07(6) 3_565 2_665 ?
O2 Al1 O2 98.07(6) . 2_665 ?
O2 Al1 O1 91.69(6) 3_565 9_655 ?
O2 Al1 O1 91.84(6) . 9_655 ?
O2 Al1 O1 164.94(6) 2_665 9_655 ?
O2 Al1 O1 91.84(6) 3_565 8_455 ?
O2 Al1 O1 164.94(6) . 8_455 ?
O2 Al1 O1 91.69(6) 2_665 8_455 ?
O1 Al1 O1 76.49(6) 9_655 8_455 ?
O2 Al1 O1 164.94(6) 3_565 7_675 ?
O2 Al1 O1 91.69(6) . 7_675 ?
O2 Al1 O1 91.84(6) 2_665 7_675 ?
O1 Al1 O1 76.49(6) 9_655 7_675 ?
O1 Al1 O1 76.49(6) 8_455 7_675 ?
O2 Al1 Al1 119.32(4) 3_565 10 ?
O2 Al1 Al1 119.32(4) . 10 ?
O2 Al1 Al1 119.32(4) 2_665 10 ?
O1 Al1 Al1 45.62(4) 9_655 10 ?
O1 Al1 Al1 45.62(4) 8_455 10 ?
O1 Al1 Al1 45.63(4) 7_675 10 ?
P1 O1 Al1 132.17(6) . 4_675 ?
P1 O1 Al1 132.17(6) . 7_675 ?
Al1 O1 Al1 88.75(8) 4_675 7_675 ?
P1 O2 Al1 144.65(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O3 1.461(13) . ?
P1 O2 1.5081(13) 10_556 ?
P1 O2 1.5081(13) . ?
P1 O1 1.5427(19) . ?
Al1 O2 1.8228(13) 3_565 ?
Al1 O2 1.8228(13) . ?
Al1 O2 1.8228(13) 2_665 ?
Al1 O1 1.9683(14) 9_655 ?
Al1 O1 1.9683(14) 8_455 ?
Al1 O1 1.9683(14) 7_675 ?
Al1 Al1 2.7531(16) 10 ?
O1 Al1 1.9684(14) 4_675 ?
O1 Al1 1.9684(14) 7_675 ?
