# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_AlPO4-Hmim
_database_code_depnum_ccdc_archive 'CCDC 2314561'
loop_
_audit_author_name
_audit_author_address
' Nathalie Guillou'
;Universite de Versailles St Quentin en Yvelines
France
;
_audit_update_record             
;
2023-12-15 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;

#=============================================================================

# POWDER SPECIMEN AND CRYSTAL DATA

_chemical_formula_sum            'C4 H7 Al3 F N2 O12 P3'
_chemical_formula_weight         467.97
_exptl_crystal_colour            Colourless
_chemical_name_mineral           ?Structure?
_cell_length_a                   9.30794(7)
_cell_length_b                   9.15665(7)
_cell_length_c                   9.15459(9)
_cell_angle_alpha                88.9517(7)
_cell_angle_beta                 102.1483(7)
_cell_angle_gamma                93.1108(7)
_cell_volume                     761.626(11)


_cell_formula_units_Z            2
_diffrn_ambient_temperature      293
_cell_measurement_temperature    293
_pd_spec_mounting                'glass capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder




_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   P-1


_exptl_crystal_description       polycristaline
#=============================================================================

#  EXPERIMENTAL DATA

_diffrn_source                   Synchrotron
_diffrn_radiation_type           'X-ray synchrotron'

_diffrn_radiation_monochromator  'Si(111) double monochromator'
_diffrn_measurement_device_type  'mythen detector'


#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

#_pd_meas_number_of_points        22513
_pd_meas_2theta_range_min        2.084
_pd_meas_2theta_range_max        92.132
_pd_meas_2theta_range_inc        0.004


#=============================================================================


#  REFINEMENT DATA

_refine_special_details          'Structure solved from powder data'


# Use the next field to give any special details about the fitting of the
# powder pattern.


# The next three items are given as text.

_pd_proc_ls_profile_function     
'Thompson-Cox-Hastings pseudo-Voigt function + Stephens model'
_pd_proc_ls_background_function  'Chebychev polynomial and two additional peaks'



#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        0.043
_pd_proc_ls_prof_wR_factor       0.064

#  Items related to LS refinement

_refine_ls_R_I_factor            0.046
_refine_ls_goodness_of_fit_all   5.66
_refine_ls_number_reflns         4331
_refine_ls_number_structural_parameters 72
_refine_ls_number_profile_parameters 47

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        4.5000
_pd_proc_2theta_range_max        70.000
_pd_proc_2theta_range_inc        0.002
_diffrn_radiation_wavelength     0.826855

_computing_structure_solution    TOPAS
_computing_structure_refinement  TOPAS
_computing_molecular_graphics    DIAMOND

#=============================================================================


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, -y, -z '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Al1 Al 2 0.9129(3) 0.0613(4) 0.3635(4) 1 0.40(4)
Al2 Al 2 0.9222(3) -0.3424(4) 0.1320(4) 1 0.40(4)
Al3 Al 2 1.3460(3) -0.1193(4) 0.1025(4) 1 0.40(4)
P1 P 2 0.8952(3) 0.3105(3) 0.1243(4) 1 0.46(4)
P2 P 2 0.6782(3) -0.1158(3) 0.1295(4) 1 0.46(4)
P3 P 2 1.1441(3) -0.1464(3) 0.3317(3) 1 0.46(4)
F1 F 2 0.9193(5) -0.1014(5) 0.4909(6) 1 0.68(4)
O1 O 2 1.2996(6) -0.1317(6) 0.2775(7) 1 0.68(4)
O2 O 2 0.6593(6) -0.0480(6) -0.0234(7) 1 0.68(4)
O3 O 2 0.7603(6) -0.2532(6) 0.1407(7) 1 0.68(4)
O4 O 2 1.0269(6) 0.3038(6) 0.0430(7) 1 0.68(4)
O5 O 2 0.9352(6) 0.2260(6) 0.2681(7) 1 0.68(4)
O6 O 2 1.0358(6) -0.0347(6) 0.2605(7) 1 0.68(4)
O7 O 2 1.0797(6) -0.3097(6) 0.2777(7) 1 0.68(4)
O8 O 2 0.5239(7) -0.1786(6) 0.1556(7) 1 0.68(4)
O9 O 2 1.1944(6) -0.1554(6) 0.5048(7) 1 0.68(4)
O10 O 2 0.8693(6) 0.4700(7) 0.1451(7) 1 0.68(4)
O11 O 2 0.7483(7) -0.0065(6) 0.2517(7) 1 0.68(4)
O12 O 2 0.7581(6) 0.2572(6) 0.0148(7) 1 0.68(4)
N1 N 2 0.3480(10) 0.3608(10) 0.4104(12) 1 4.00(13)
N2 N 2 0.5423(5) 0.2631(5) 0.3717(7) 1 4.00(13)
C2 C 2 0.4972(9) 0.3597(9) 0.2573(9) 1 4.00(13)
C1 C 2 0.4515(10) 0.2657(7) 0.4617(11) 1 4.00(13)
C3 C 2 0.3737(12) 0.4227(12) 0.2803(13) 1 4.00(13)
C4 C 2 0.2318(15) 0.3928(16) 0.4778(18) 1 4.00(13)
H1 H 2 0.6323(6) 0.2104(6) 0.3661(9) 1 4
H2 H 2 0.4574(12) 0.2089(8) 0.5504(11) 1 4
H3 H 2 0.5437(12) 0.3796(10) 0.1756(10) 1 4
H4 H 2 0.3186(15) 0.4937(16) 0.2190(16) 1 4
H41 H 2 0.195(5) 0.488(4) 0.441(6) 1 4
H42 H 2 0.146(3) 0.328(5) 0.438(6) 1 4
H43 H 2 0.254(4) 0.361(7) 0.582(3) 1 4


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O5 1.503(7) . ?
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
O5 P1 O12 116.8(4) . . ?
