#------------------------------------------------------------------------------
#$Date: 2020-12-09 04:59:41 +0200 (Wed, 09 Dec 2020) $
#$Revision: 259681 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/58/7705834.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_7705834
loop_
_publ_author_name
'Liang, Weichi'
'Wen, Jiali'
'Zhao, Yukai'
'Zhang, Meng'
'Jiang, Jiuxing'
_publ_section_title
;
 The embedding of fluorescent N-methyl-9-acridone into a
 topological new layered aluminophosphate SYSU-2 by one-pot synthesis.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17033
_journal_page_last               17038
_journal_paper_doi               10.1039/d0dt03006f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'Al4 F4 H12 O20 P4, 2(C14 H11 N O)'
_chemical_formula_sum            'C28 H34 Al4 F4 N2 O22 P4'
_chemical_formula_weight         1058.37
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-01-30
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2020-01-30 deposited with the CCDC.	2020-11-16 downloaded from the CCDC.
;
_cell_angle_alpha                91.559(2)
_cell_angle_beta                 93.484(2)
_cell_angle_gamma                110.598(2)
_cell_formula_units_Z            1
_cell_length_a                   6.9778(3)
_cell_length_b                   9.7904(4)
_cell_length_c                   13.7290(5)
_cell_measurement_reflns_used    7291
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      56.974
_cell_measurement_theta_min      2.809
_cell_volume                     875.14(6)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15059
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.402
_diffrn_reflns_theta_min         1.488
_exptl_absorpt_coefficient_mu    0.441
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.6027
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1313 before and 0.0690 after correction. The Ratio of minimum to maximum transmission is 0.8023. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.008
_exptl_crystal_description       plate
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.885
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         3537
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0456
_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)+(0.0728P)²+0.2554P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1303
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2683
_reflns_number_total             3537
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03006f2.cif
_cod_data_source_block           SYSU-2
_cod_database_code               7705834
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Rigid bond restraints
 O00H, C00K
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3.a Rotating group:
 O00B(H00D,H00E), O00D(H00F,H00G)
3.b Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00O(H00O), C00Q(H00Q), C00R(H00R), C00S(H00S), C00U(H00U),
 C00V(H00V), C00W(H00W)
3.c Idealised Me refined as rotating group:
 C00T(H00A,H00B,H00C)
3.d Idealised tetrahedral OH refined as rotating group:
 O009(H009), O00F(H00H)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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
P001 P 0.86820(10) 0.51637(7) 0.36915(5) 0.0103(2) Uani 1 1 d . . . . .
P002 P 0.61879(10) 0.96765(7) 0.62365(5) 0.0105(2) Uani 1 1 d . . . . .
Al03 Al 0.74979(10) 0.25005(7) 0.51130(6) 0.0107(2) Uani 1 1 d . . . . .
Al04 Al 0.74995(10) 0.75020(7) 0.48932(6) 0.0113(2) Uani 1 1 d . . . . .
F005 F 1.0177(2) 0.78596(15) 0.52146(11) 0.0133(3) Uani 1 1 d . . . . .
F006 F 0.4832(2) 0.71459(15) 0.45661(11) 0.0139(4) Uani 1 1 d . . . . .
O007 O 1.0931(3) 0.58574(18) 0.40698(13) 0.0124(4) Uani 1 1 d . . . . .
O008 O 0.4017(3) 0.91133(18) 0.57356(13) 0.0129(4) Uani 1 1 d . . . . .
O009 O 0.8661(3) 0.50084(19) 0.25580(13) 0.0151(4) Uani 1 1 d . . . . .
H009 H 0.7481 0.4481 0.2327 0.023 Uiso 1 1 calc GR . . . .
O00A O 0.7544(3) 0.88827(18) 0.58463(13) 0.0134(4) Uani 1 1 d . . . . .
O00B O 0.8228(3) 0.90399(19) 0.39655(13) 0.0153(4) Uani 1 1 d . . . . .
H00D H 0.9552 0.9567 0.4045 0.023 Uiso 1 1 d GR . . . .
H00E H 0.7528 0.9625 0.4055 0.023 Uiso 1 1 d GR . . . .
O00C O 0.7445(3) 0.61198(19) 0.39409(14) 0.0151(4) Uani 1 1 d . . . . .
O00D O 0.6807(3) 0.60109(18) 0.58585(13) 0.0150(4) Uani 1 1 d . . . . .
H00F H 0.7489 0.5429 0.5760 0.022 Uiso 1 1 d GR . . . .
H00G H 0.5492 0.5507 0.5786 0.022 Uiso 1 1 d GR . . . .
O00E O 0.7224(3) 1.13105(18) 0.61647(13) 0.0134(4) Uani 1 1 d . . . . .
O00F O 0.6033(3) 0.94275(19) 0.73489(13) 0.0154(4) Uani 1 1 d . . . . .
H00H H 0.5749 0.8536 0.7442 0.023 Uiso 1 1 calc GR . . . .
O00G O 0.7660(3) 0.36513(19) 0.40596(14) 0.0149(4) Uani 1 1 d . . . . .
O00H O 0.5036(3) 0.3180(2) 0.18419(14) 0.0187(5) Uani 1 1 d . U . . .
N00I N 0.1278(3) 0.2131(2) -0.07065(17) 0.0175(5) Uani 1 1 d . . . . .
C00J C 0.0773(4) 0.2195(3) 0.1964(2) 0.0187(6) Uani 1 1 d . . . . .
H00J H 0.1612 0.2568 0.2551 0.022 Uiso 1 1 calc R . . . .
C00K C 0.3886(4) 0.2930(3) 0.1049(2) 0.0170(6) Uani 1 1 d . U . . .
C00L C 0.3374(4) 0.2776(3) -0.0754(2) 0.0176(6) Uani 1 1 d . . . . .
C00M C 0.4696(4) 0.3191(3) 0.0109(2) 0.0170(6) Uani 1 1 d . . . . .
C00N C 0.1695(4) 0.2330(3) 0.1067(2) 0.0165(6) Uani 1 1 d . . . . .
C00O C 0.4253(5) 0.3002(3) -0.1665(2) 0.0232(7) Uani 1 1 d . . . . .
H00O H 0.3393 0.2702 -0.2253 0.028 Uiso 1 1 calc R . . . .
C00P C 0.0433(4) 0.1858(3) 0.0184(2) 0.0175(6) Uani 1 1 d . . . . .
C00Q C -0.2517(5) 0.0944(3) 0.1135(2) 0.0234(7) Uani 1 1 d . . . . .
H00Q H -0.3944 0.0419 0.1165 0.028 Uiso 1 1 calc R . . . .
C00R C 0.7637(5) 0.4099(3) -0.0858(2) 0.0231(7) Uani 1 1 d . . . . .
H00R H 0.9072 0.4571 -0.0900 0.028 Uiso 1 1 calc R . . . .
C00S C 0.6829(4) 0.3853(3) 0.0035(2) 0.0211(7) Uani 1 1 d . . . . .
H00S H 0.7723 0.4134 0.0613 0.025 Uiso 1 1 calc R . . . .
C00T C -0.0047(4) 0.1669(3) -0.1618(2) 0.0214(7) Uani 1 1 d . . . . .
H00A H 0.0399 0.2432 -0.2089 0.032 Uiso 1 1 calc GR . . . .
H00B H -0.1472 0.1504 -0.1483 0.032 Uiso 1 1 calc GR . . . .
H00C H 0.0049 0.0761 -0.1891 0.032 Uiso 1 1 calc GR . . . .
C00U C -0.1691(4) 0.1105(3) 0.0246(2) 0.0214(7) Uani 1 1 d . . . . .
H00U H -0.2551 0.0708 -0.0333 0.026 Uiso 1 1 calc R . . . .
C00V C -0.1294(4) 0.1542(3) 0.2004(2) 0.0219(7) Uani 1 1 d . . . . .
H00V H -0.1901 0.1490 0.2610 0.026 Uiso 1 1 calc R . . . .
C00W C 0.6318(5) 0.3645(3) -0.1706(2) 0.0251(7) Uani 1 1 d . . . . .
H00W H 0.6877 0.3789 -0.2325 0.030 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'
Al Al 0.0645 0.0514 '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'
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'
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
O007 P001 O009 106.31(10) . . ?
O00C P001 O007 112.15(10) . . ?
O00C P001 O009 108.26(10) . . ?
O00G P001 O007 112.61(10) . . ?
O00G P001 O009 107.86(10) . . ?
O00G P001 O00C 109.44(10) . . ?
O008 P002 O00A 112.62(10) . . ?
O008 P002 O00F 108.32(10) . . ?
O00A P002 O00F 108.13(10) . . ?
O00E P002 O008 111.98(10) . . ?
O00E P002 O00A 109.94(10) . . ?
O00E P002 O00F 105.50(10) . . ?
F005 Al03 O007 92.04(8) 2_766 2_766 ?
F005 Al03 O008 86.84(8) 2_766 2_666 ?
F005 Al03 O00E 90.92(7) 2_766 1_545 ?
F006 Al03 F005 179.68(8) 2_666 2_766 ?
F006 Al03 O007 88.25(8) 2_666 2_766 ?
F006 Al03 O008 92.86(8) 2_666 2_666 ?
F006 Al03 O00E 89.19(7) 2_666 1_545 ?
O008 Al03 O007 178.16(8) 2_666 2_766 ?
O00E Al03 O007 90.26(8) 1_545 2_766 ?
O00E Al03 O008 91.22(8) 1_545 2_666 ?
O00G Al03 F005 90.79(8) . 2_766 ?
O00G Al03 F006 89.09(8) . 2_666 ?
O00G Al03 O007 91.12(8) . 2_766 ?
O00G Al03 O008 87.43(8) . 2_666 ?
O00G Al03 O00E 177.75(8) . 1_545 ?
F005 Al04 O00A 89.33(8) . . ?
F005 Al04 O00B 90.21(7) . . ?
F005 Al04 O00C 90.85(8) . . ?
F005 Al04 O00D 89.06(7) . . ?
F006 Al04 F005 179.71(7) . . ?
F006 Al04 O00A 90.87(8) . . ?
F006 Al04 O00B 89.58(7) . . ?
F006 Al04 O00C 88.95(8) . . ?
F006 Al04 O00D 91.16(7) . . ?
O00A Al04 O00B 88.70(8) . . ?
O00A Al04 O00D 89.51(8) . . ?
O00B Al04 O00D 178.08(8) . . ?
O00C Al04 O00A 179.80(8) . . ?
O00C Al04 O00B 91.37(8) . . ?
O00C Al04 O00D 90.42(8) . . ?
Al04 F005 Al03 145.68(10) . 2_766 ?
Al04 F006 Al03 145.76(10) . 2_666 ?
P001 O007 Al03 135.75(11) . 2_766 ?
P002 O008 Al03 134.77(11) . 2_666 ?
P001 O009 H009 109.5 . . ?
P002 O00A Al04 140.79(12) . . ?
Al04 O00B H00D 110.7 . . ?
Al04 O00B H00E 109.9 . . ?
H00D O00B H00E 108.4 . . ?
P001 O00C Al04 138.34(12) . . ?
Al04 O00D H00F 108.6 . . ?
Al04 O00D H00G 109.2 . . ?
H00F O00D H00G 109.3 . . ?
P002 O00E Al03 131.70(12) . 1_565 ?
P002 O00F H00H 109.5 . . ?
P001 O00G Al03 144.67(13) . . ?
C00L N00I C00P 120.7(2) . . ?
C00L N00I C00T 119.2(2) . . ?
C00P N00I C00T 120.0(2) . . ?
C00N C00J H00J 119.3 . . ?
C00V C00J H00J 119.3 . . ?
C00V C00J C00N 121.4(3) . . ?
O00H C00K C00M 122.5(2) . . ?
O00H C00K C00N 120.6(2) . . ?
C00N C00K C00M 116.9(3) . . ?
N00I C00L C00M 120.6(2) . . ?
N00I C00L C00O 120.9(3) . . ?
C00M C00L C00O 118.4(3) . . ?
C00L C00M C00K 120.6(2) . . ?
C00S C00M C00K 120.2(3) . . ?
C00S C00M C00L 119.2(3) . . ?
C00J C00N C00K 120.3(3) . . ?
C00J C00N C00P 119.3(3) . . ?
C00P C00N C00K 120.4(3) . . ?
C00L C00O H00O 119.7 . . ?
C00W C00O C00L 120.6(3) . . ?
C00W C00O H00O 119.7 . . ?
N00I C00P C00N 120.3(2) . . ?
N00I C00P C00U 121.5(3) . . ?
C00U C00P C00N 118.2(3) . . ?
C00U C00Q H00Q 119.3 . . ?
C00U C00Q C00V 121.3(3) . . ?
C00V C00Q H00Q 119.3 . . ?
C00S C00R H00R 120.5 . . ?
C00S C00R C00W 119.1(3) . . ?
C00W C00R H00R 120.5 . . ?
C00M C00S H00S 119.4 . . ?
C00R C00S C00M 121.1(3) . . ?
C00R C00S H00S 119.4 . . ?
N00I C00T H00A 109.5 . . ?
N00I C00T H00B 109.5 . . ?
N00I C00T H00C 109.5 . . ?
H00A C00T H00B 109.5 . . ?
H00A C00T H00C 109.5 . . ?
H00B C00T H00C 109.5 . . ?
C00P C00U H00U 119.8 . . ?
C00Q C00U C00P 120.4(3) . . ?
C00Q C00U H00U 119.8 . . ?
C00J C00V C00Q 119.0(3) . . ?
C00J C00V H00V 120.5 . . ?
C00Q C00V H00V 120.5 . . ?
C00O C00W C00R 121.5(3) . . ?
C00O C00W H00W 119.3 . . ?
C00R C00W H00W 119.3 . . ?
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
P001 O007 1.5251(19) . ?
P001 O009 1.5581(19) . ?
P001 O00C 1.5249(18) . ?
P001 O00G 1.5160(18) . ?
P002 O008 1.5289(19) . ?
P002 O00A 1.5308(18) . ?
P002 O00E 1.5149(18) . ?
P002 O00F 1.5574(19) . ?
Al03 F005 1.8549(15) 2_766 ?
Al03 F006 1.8522(15) 2_666 ?
Al03 O007 1.8861(19) 2_766 ?
Al03 O008 1.8830(19) 2_666 ?
Al03 O00E 1.8567(18) 1_545 ?
Al03 O00G 1.8419(18) . ?
Al04 F005 1.7998(16) . ?
Al04 F006 1.7950(16) . ?
Al04 O00A 1.8465(19) . ?
Al04 O00B 1.9473(18) . ?
Al04 O00C 1.8448(19) . ?
Al04 O00D 1.9513(18) . ?
F005 Al03 1.8550(15) 2_766 ?
F006 Al03 1.8522(15) 2_666 ?
O007 Al03 1.8861(19) 2_766 ?
O008 Al03 1.8830(19) 2_666 ?
O009 H009 0.8400 . ?
O00B H00D 0.8841 . ?
O00B H00E 0.8838 . ?
O00D H00F 0.8733 . ?
O00D H00G 0.8736 . ?
O00E Al03 1.8567(18) 1_565 ?
O00F H00H 0.8400 . ?
O00H C00K 1.276(3) . ?
N00I C00L 1.380(3) . ?
N00I C00P 1.382(3) . ?
N00I C00T 1.470(4) . ?
C00J H00J 0.9500 . ?
C00J C00N 1.412(4) . ?
C00J C00V 1.362(4) . ?
C00K C00M 1.434(4) . ?
C00K C00N 1.434(4) . ?
C00L C00M 1.413(4) . ?
C00L C00O 1.415(4) . ?
C00M C00S 1.411(4) . ?
C00N C00P 1.417(4) . ?
C00O H00O 0.9500 . ?
C00O C00W 1.360(4) . ?
C00P C00U 1.413(4) . ?
C00Q H00Q 0.9500 . ?
C00Q C00U 1.372(4) . ?
C00Q C00V 1.408(4) . ?
C00R H00R 0.9500 . ?
C00R C00S 1.372(4) . ?
C00R C00W 1.398(4) . ?
C00S H00S 0.9500 . ?
C00T H00A 0.9800 . ?
C00T H00B 0.9800 . ?
C00T H00C 0.9800 . ?
C00U H00U 0.9500 . ?
C00V H00V 0.9500 . ?
C00W H00W 0.9500 . ?
