# Electronic Supplementary Material (ESI) for Molecular Systems Design & Engineering.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_AlF4BDC
_audit_block_doi                 10.5517/ccdc.csd.cc2dcmcs
_database_code_depnum_ccdc_archive 'CCDC 2215705'
loop_
_audit_author_name
_audit_author_address
'Diletta Morelli Venturi'
;University of Perugia
Italy
;
_audit_update_record             
;
2022-12-19 deposited with the CCDC.	2023-04-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT340_AlF4BDC             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............       0.04 Ang.
RESPONSE: Structure determined by PXRD data and refined Rietveld methods
;
_vrf_PLAT601_AlF4BDC             
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        163 Ang**3
RESPONSE: The material is porous
;
_vrf_PLAT701_AlF4BDC             
;
PROBLEM: Bond    Calc   1.925(11), Rep   1.899(16), Dev..       2.36 Sigma
RESPONSE: Structure determined by PXRD data and refined Rietveld methods
;
_vrf_PLAT702_AlF4BDC             
;
PROBLEM: Angle   Calc       49(2), Rep       54(7), Dev..       2.50 Sigma
RESPONSE: Structure determined by PXRD data and refined Rietveld methods
;
_vrf_PLAT701_AlF4BDC_2           
;
PROBLEM: Bond    Calc     1.29(9), Rep      1.4(4), Dev..       1.22 Sigma
RESPONSE: Structure determined by PXRD data and refined Rietveld methods
;
_vrf_PLAT702_AlF4BDC_2           
;
PROBLEM: Angle   Calc       60(4), Rep      67(16), Dev..       1.75 Sigma
RESPONSE: Structure determined by PXRD data and refined Rietveld methods
;
_vrf_PLAT741_AlF4BDC             
;
PROBLEM: Bond    Calc   1.9353(5), Rep     1.93538 ......    Missing s.u.
RESPONSE: Structure determined by PXRD data and refined Rietveld methods
;
# Added during the CSD deposition process: Monday 19 December 2022 04:02 PM
# end Validation Reply Form


#==============================================================================
# Chemical + Structural + Crystal Information
#============================================================================
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_computing_structure_refinement  TOPAS
_refine_ls_number_parameters     49
_refine_ls_goodness_of_fit_all   10.8231454

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

_chemical_formula_moiety         '	C8 Al F4 O5 '
_chemical_formula_sum            '	C8 Al F4 O5'
_chemical_formula_weight         279.06
_cell_formula_units_Z            4
_exptl_crystal_density_diffrn    1.434(10)

_cell_measurement_temperature    298

#==============================================================================
# Phase Information
#==============================================================================

_chemical_name_mineral           ??
_cell_length_a                   6.6327(16)
_cell_length_b                   18.113(5)
_cell_length_c                   10.751(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1291.6(6)
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Imma
_symmetry_space_group_name_Hall  -I2b2 #Get from checkCIF
_space_group_IT_number           74

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, -y+1/2, z '
'-x, y, z '
'-x, y+1/2, -z '
'x, -y, -z '
'x, -y+1/2, z '
'-x, -y, -z '
'x, y+1/2, -z '
'x+1/2, y+1/2, z+1/2 '
'-x+1/2, -y, z+1/2 '
'-x+1/2, y+1/2, z+1/2 '
'-x+1/2, y, -z+1/2 '
'x+1/2, -y+1/2, -z+1/2 '
'x+1/2, -y, z+1/2 '
'-x+1/2, -y+1/2, -z+1/2 '
'x+1/2, y, -z+1/2 '
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
C2 C 8 0 0.1300(14) -0.1300(14) 1 8.0(3)
C3 C 8 0 0.0643(18) -0.0643(18) 1 8.0(3)
C4 C 16 -0.140(4) 0.052(2) 0.013(4) 0.668(11) 8.0(3)
F9 F 16 -0.280(2) 0.1014(8) 0.0285(14) 0.668(11) 8.0(3)
C11 C 16 0.135(8) 0.013(5) -0.087(8) 0.332(11) 8.0(3)
F13 F 16 0.266(5) 0.0251(12) -0.167(2) 0.332(11) 8.0(3)
O2 O 16 0.641(2) -0.1730(6) 0.3535(10) 1 8.0(3)
Al Al 4 0.25 0.25 0.75 1 8.0(3)
O1 O 4 0 0.25 0.65718 1 8.0(3)
#==========================================================
# Molecular geometry
#==========================================================
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C2 O2 1.25(4) 1_555 10_554
C2 C3 1.36(9) 1_555 1_555
C3 C4 1.29(7) 1_555 1_555
C3 C11 1.3(2) 1_555 1_555
C4 C11 1.4(4) 1_555 3_555
C4 F9 1.31(7) 1_555 1_555
C11 F13 1.2(4) 1_555 1_555
O2 Al 1.899(16) 1_555 4_646
O1 Al 1.93538 1_555 1_555
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_2
_geom_angle_site_symmetry_3
O2 C2 O2 101(4) 14_454 1_555 10_554
C3 C2 O2 128(2) 1_555 1_555 14_454
C3 C2 O2 128(2) 1_555 1_555 10_554
C11 C3 C4 67(16) 1_555 1_555 3_555
C4 C3 C2 152.2(15) 7_555 1_555 1_555
C4 C3 C11 68(10) 7_555 1_555 3_555
F9 C4 C3 84.2(18) 3_555 1_555 5_555
F9 C4 C11 54(7) 3_555 1_555 1_555
F13 C11 C4 125(14) 12_554 1_555 7_555
F13 C11 C3 43(7) 5_555 1_555 5_555
Al O2 C2 147(3) 4_646 1_555 10_555
O2 Al O2 180.0000000(2) 4_656 1_555 14_455
O1 Al O2 88.7(7) 12_556 1_555 7_656
#==============================================================================

_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  "PanAlytical X'Pert Pro"
_diffrn_detector                 XCelerator

loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
_diffrn_radiation_type
_diffrn_radiation_wavelength_id
1.540500 1.000 'Cu K\a' 1
1.544300 0.500 'Cu K\a' 2

_pd_proc_ls_prof_R_factor        0.0705
_pd_proc_ls_prof_wR_factor       0.0969
_pd_proc_ls_prof_wR_expected     0.0186
_refine_ls_R_I_factor            0.0549
