# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_ND_Only_fin_phase_0
_database_code_depnum_ccdc_archive 'CCDC 2451197'
loop_
_audit_author_name
_audit_author_address
'Jonas Jacobs'
;MLU Halle
Germany
;
_audit_update_record             
;
2025-06-13 deposited with the CCDC.	2025-07-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_DIFMN02_ND_Only_fin_phase_0 
;
PROBLEM: The minimum difference density is < -0.1*ZMAX*1.00
RESPONSE: residual density ,located near F1, and F2. This is the result of some disorder in the interlayer.
;
_vrf_DIFMN03_ND_Only_fin_phase_0 
;
PROBLEM: The minimum difference density is < -0.1*ZMAX*0.75
RESPONSE: residual density ,located near F1, and F2. This is the result of some disorder in the interlayer.
;
_vrf_DIFMX02_ND_Only_fin_phase_0 
;
PROBLEM: The maximum difference density is > 0.1*ZMAX*0.75
RESPONSE: residual density ,located near F1, and F2. This is the result of some disorder in the interlayer.
;
# Added during the CSD deposition process: Friday 13 June 2025 12:15 PM
# end Validation Reply Form


# Information for phase 0
_pd_block_id                     2025-05-14T12:39|ND_Only_fin|phase_1|noname

# Standard version of Phase_Template template follows
#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_special_details            
; ?
;

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

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

# 8. Phase information from GSAS-II



# phase info for P21_a follows
_pd_phase_name                   P21_a
_diffrn_ambient_temperature      300.0
_cell_length_a                   5.42064(31)
_cell_length_b                   5.50812(28)
_cell_length_c                   29.9823(18)
_cell_angle_alpha                90
_cell_angle_beta                 90.848(5)
_cell_angle_gamma                90
_cell_volume                     895.10(6)
_exptl_crystal_density_diffrn    6.9324
_symmetry_cell_setting           monoclinic
_space_group_name_H-M_alt        'P 21/a'
_space_group_name_Hall           '-P 2yab'
_cell_measurement_temperature    300
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2+y,-z
3 -x,-y,-z
4 1/2+x,1/2-y,z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
La1 1.0 0.494500 0.503770 0.434340 Uiso 0.016000 La3+
La2 1.0 0.008710 0.496860 0.066880 Uiso 0.016000 La3+
La3 1.0 0.007860 1.001840 0.311680 Uiso 0.016000 La3+
La4 1.0 0.501510 1.003230 0.194200 Uiso 0.016000 La3+
Ni1 1.0 0.500000 0.000000 0.500000 Uiso 0.007300 Ni3+
Ni2 1.0 0.000000 0.000000 0.000000 Uiso 0.007300 Ni3+
Ni3 1.0 0.005050 0.503090 0.370530 Uiso 0.007300 Ni3+
Ni4 1.0 0.008510 0.996690 0.123680 Uiso 0.007300 Ni3+
O1 0.9445 0.256890 0.241910 0.142200 Uiso 0.016700 O2-
F10 0.0555 0.256890 0.241910 0.142200 Uiso 0.016700 F1-
O2 0.9445 0.280490 0.711510 0.363810 Uiso 0.016700 O2-
F12 0.0555 0.280490 0.711510 0.363810 Uiso 0.016700 F1-
O3 0.9445 0.252480 0.742610 0.622780 Uiso 0.016700 O2-
F14 0.0555 0.252480 0.742610 0.622780 Uiso 0.016700 F1-
O4 0.9445 0.262950 0.756240 0.119510 Uiso 0.016700 O2-
F16 0.0555 0.262950 0.756240 0.119510 Uiso 0.016700 F1-
O5 0.9445 -0.002290 0.476590 0.314660 Uiso 0.016700 O2-
F18 0.0555 -0.002290 0.476590 0.314660 Uiso 0.016700 F1-
F20 1.0 0.027820 0.946880 0.193050 Uiso 0.016700 F1-
O7 0.9445 0.489290 0.948900 0.434550 Uiso 0.016700 O2-
F22 0.0555 0.489290 0.948900 0.434550 Uiso 0.016700 F1-
O8 0.9445 0.502610 0.440030 0.061160 Uiso 0.016700 O2-
F24 0.0555 0.502610 0.440030 0.061160 Uiso 0.016700 F1-
O9 0.9445 0.212110 0.783580 0.502540 Uiso 0.016700 O2-
F26 0.0555 0.212110 0.783580 0.502540 Uiso 0.016700 F1-
O10 0.9445 0.252510 0.752190 0.010180 Uiso 0.016700 O2-
F28 0.0555 0.252510 0.752190 0.010180 Uiso 0.016700 F1-
F1 1.0 0.253500 0.229750 0.251170 Uiso 0.010500 F1-
F2 1.0 0.214320 0.725370 0.259540 Uiso 0.010500 F1-

loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_length_neutron
_atom_type_scat_source
F1- 14 3.5392 2.6412 1.517 1.0243 10.2825 4.2944 0.2615 26.1476 0.2776 0.5654
https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py
La3+ 16 20.578 19.599 11.3727 3.2872 2.9482 0.2445 18.7726 133.124 2.1468 0.824
https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py
Ni2+ 12 12.8376 7.292 4.4438 2.38 3.8785 0.2565 12.1763 66.3421 1.0341 1.03
https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py
O2- 34 3.0485 2.2868 1.5463 0.867 13.2771 5.7011 0.3239 32.9089 0.2508 0.5804
https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            2
_chemical_formula_sum            'F7 La8 Ni6 O17'
_chemical_formula_weight         1868.42

# 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
_geom_bond_publ_flag
La1 O2 2.65615 1_555 1_555 yes
La1 O3 2.59372 1_555 2_546 yes
La1 O3 2.59349 1_555 3_666 yes
La1 O7 2.45197 1_555 1_555 yes
La1 F22 2.75104 1_555 4_465 yes
La1 F22 2.69464 1_555 4_565 yes
La1 O9 2.52372 1_555 2_546 yes
La1 O9 2.62152 1_555 4_565 yes
La2 O4 2.52318 1_555 1_555 yes
La2 O4 2.48533 1_555 4_465 yes
La2 O8 2.41273 1_555 4_455 yes
La2 F24 2.76401 1_555 1_455 yes
La2 F24 2.70342 1_555 1_555 yes
La2 O10 2.58464 1_555 1_555 yes
La2 O10 2.58049 1_555 4_465 yes
La3 O2 2.66761 1_555 1_555 yes
La3 O2 2.32376 1_555 4_465 yes
La3 O3 2.68934 1_555 2_556 yes
La3 F14 2.81358 1_555 3_576 yes
La3 O5 2.61712 1_555 1_565 yes
La3 O5 2.65813 1_555 4_565 yes
La3 F18 2.77066 1_555 4_465 yes
La3 F1 2.5907(2) 1_555 1_565 yes
La3 F1 2.7026(2) 1_555 4_465 yes
La3 F2 2.46310(10) 1_555 1_555 yes
La3 F2 2.5433(2) 1_555 4_465 yes
La4 O1 2.41996 1_555 1_565 yes
La4 O1 2.52616 1_555 4_565 yes
La4 O6 2.58614 1_555 1_555 yes
La4 O6 2.48365 1_555 4_565 yes
La4 F20 2.87046 1_555 1_655 yes
La4 F1 2.5198(2) 1_555 1_565 yes
La4 F1 2.6225(2) 1_555 4_565 yes
La4 F2 2.5860(2) 1_555 4_565 yes
Ni1 O7 1.98245 1_555 1_545 yes
Ni1 O7 1.98245 1_555 3_666 yes
Ni1 O9 1.96609 1_555 1_545 yes
Ni1 O9 1.94039 1_555 2_546 yes
Ni1 O9 1.96609 1_555 3_666 yes
Ni1 O9 1.94039 1_555 4_555 yes
Ni2 O8 1.86317 1_555 2_545 yes
Ni2 O8 1.86317 1_555 4_455 yes
Ni2 O10 1.95383 1_555 1_545 yes
Ni2 O10 1.95824 1_555 2_545 yes
Ni2 O10 1.95383 1_555 3_565 yes
Ni2 O10 1.95824 1_555 4_455 yes
Ni3 O2 1.89651 1_555 1_555 yes
Ni3 O2 1.99658 1_555 4_465 yes
Ni3 O3 1.95408 1_555 2_546 yes
Ni3 O3 1.95672 1_555 3_566 yes
Ni3 O5 1.68142 1_555 1_555 yes
Ni3 O7 1.94063 1_555 4_465 yes
Ni4 O1 1.98078 1_555 1_565 yes
Ni4 O1 2.06494 1_555 4_465 yes
Ni4 O4 1.9176 1_555 1_555 yes
Ni4 O4 1.9296 1_555 4_465 yes
Ni4 O6 2.09892 1_555 1_555 yes
Ni4 O8 1.90635 1_555 4_465 yes
O1 La4 2.41996 1_555 1_545 yes
O1 La4 2.52616 1_555 4_465 yes
O1 Ni4 1.98078 1_555 1_545 yes
O1 Ni4 2.06494 1_555 4_565 yes
F10 La4 2.41996 1_555 1_545 yes
F10 La4 2.52616 1_555 4_465 yes
F10 Ni4 1.98078 1_555 1_545 yes
F10 Ni4 2.06494 1_555 4_565 yes
O2 La1 2.65615 1_555 1_555 yes
O2 La3 2.66761 1_555 1_555 yes
O2 La3 2.32376 1_555 4_565 yes
O2 Ni3 1.89651 1_555 1_555 yes
O2 Ni3 1.99658 1_555 4_565 yes
F12 La1 2.65615 1_555 1_555 yes
F12 La3 2.66761 1_555 1_555 yes
F12 La3 2.32376 1_555 4_565 yes
F12 Ni3 1.89651 1_555 1_555 yes
F12 Ni3 1.99658 1_555 4_565 yes
O3 La1 2.59372 1_555 2_556 yes
O3 La1 2.59349 1_555 3_666 yes
O3 La3 2.68934 1_555 2_546 yes
O3 Ni3 1.95408 1_555 2_556 yes
O3 Ni3 1.95672 1_555 3_566 yes
F14 La1 2.59372 1_555 2_556 yes
F14 La1 2.59349 1_555 3_666 yes
F14 La3 2.68934 1_555 2_546 yes
F14 La3 2.81358 1_555 3_576 yes
F14 Ni3 1.95408 1_555 2_556 yes
F14 Ni3 1.95672 1_555 3_566 yes
O4 La2 2.52318 1_555 1_555 yes
O4 La2 2.48533 1_555 4_565 yes
O4 Ni4 1.9176 1_555 1_555 yes
O4 Ni4 1.9296 1_555 4_565 yes
F16 La2 2.52318 1_555 1_555 yes
F16 La2 2.48533 1_555 4_565 yes
F16 Ni4 1.9176 1_555 1_555 yes
F16 Ni4 1.9296 1_555 4_565 yes
O5 La3 2.61712 1_555 1_545 yes
O5 La3 2.65813 1_555 4_465 yes
O5 Ni3 1.68142 1_555 1_555 yes
F18 La3 2.61712 1_555 1_545 yes
F18 La3 2.65813 1_555 4_465 yes
F18 La3 2.77066 1_555 4_565 yes
F18 Ni3 1.68142 1_555 1_555 yes
O6 La4 2.58614 1_555 1_555 yes
O6 La4 2.48365 1_555 4_465 yes
O6 Ni4 2.09892 1_555 1_555 yes
F20 La4 2.87046 1_555 1_455 yes
F20 La4 2.58614 1_555 1_555 yes
F20 La4 2.48365 1_555 4_465 yes
F20 Ni4 2.09892 1_555 1_555 yes
O7 La1 2.45197 1_555 1_555 yes
O7 Ni1 1.98245 1_555 1_565 yes
O7 Ni3 1.94063 1_555 4_565 yes
F22 La1 2.45197 1_555 1_555 yes
F22 La1 2.69464 1_555 4_465 yes
F22 La1 2.75104 1_555 4_565 yes
F22 Ni1 1.98245 1_555 1_565 yes
F22 Ni3 1.94063 1_555 4_565 yes
O8 La2 2.41273 1_555 4_555 yes
O8 Ni2 1.86317 1_555 2_555 yes
O8 Ni4 1.90635 1_555 4_565 yes
F24 La2 2.70342 1_555 1_555 yes
F24 La2 2.76401 1_555 1_655 yes
F24 La2 2.41273 1_555 4_555 yes
F24 Ni2 1.86317 1_555 2_555 yes
F24 Ni4 1.90635 1_555 4_565 yes
O9 La1 2.52372 1_555 2_556 yes
O9 La1 2.62152 1_555 4_465 yes
O9 Ni1 1.96609 1_555 1_565 yes
O9 Ni1 1.94039 1_555 2_556 yes
F26 La1 2.52372 1_555 2_556 yes
F26 La1 2.62152 1_555 4_465 yes
F26 Ni1 1.96609 1_555 1_565 yes
F26 Ni1 1.94039 1_555 2_556 yes
O10 La2 2.58464 1_555 1_555 yes
O10 La2 2.58049 1_555 4_565 yes
O10 Ni2 1.95383 1_555 1_565 yes
O10 Ni2 1.95824 1_555 2_555 yes
F28 La2 2.58464 1_555 1_555 yes
F28 La2 2.58049 1_555 4_565 yes
F28 Ni2 1.95383 1_555 1_565 yes
F28 Ni2 1.95824 1_555 2_555 yes
F1 La3 2.5907(2) 1_555 1_545 yes
F1 La3 2.7026(2) 1_555 4_565 yes
F1 La4 2.5198(2) 1_555 1_545 yes
F1 La4 2.6225(2) 1_555 4_465 yes
F2 La3 2.46310(10) 1_555 1_555 yes
F2 La3 2.5433(2) 1_555 4_565 yes
F2 La4 2.5860(2) 1_555 4_465 yes

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
_geom_angle_publ_flag
O2 La3 F2 111.389 4_465 1_555 1_555 yes
La4 F10 La4 101.79 1_545 1_555 4_465 yes
La4 F10 Ni4 100.012 1_545 1_555 1_545 yes
La4 F10 Ni4 100.109 4_465 1_555 1_545 yes
La3 F12 Ni3 101.049 4_565 1_555 1_555 yes
La3 F12 Ni3 97.903 4_565 1_555 4_565 yes
Ni3 F12 Ni3 161.016 1_555 1_555 4_565 yes
Ni3 F14 Ni3 167.722 2_556 1_555 3_566 yes
La2 F16 La2 101.866 1_555 1_555 4_565 yes
La2 F16 Ni4 92.586 1_555 1_555 1_555 yes
La2 F16 Ni4 93.225 4_565 1_555 1_555 yes
La2 F16 Ni4 90.089 1_555 1_555 4_565 yes
La2 F16 Ni4 93.466 4_565 1_555 4_565 yes
Ni4 F16 Ni4 172.13 1_555 1_555 4_565 yes
La1 F22 Ni1 98.296 1_555 1_555 1_565 yes
La1 F22 Ni3 97.649 1_555 1_555 4_565 yes
Ni1 F22 Ni3 163.456 1_565 1_555 4_565 yes
La2 F24 Ni2 104.278 4_555 1_555 2_555 yes
La2 F24 Ni4 96.461 4_555 1_555 4_565 yes
Ni2 F24 Ni4 159.246 2_555 1_555 4_565 yes
La1 F26 Ni1 95.679 2_556 1_555 1_565 yes
La1 F26 Ni1 98.452 2_556 1_555 2_556 yes
Ni1 F26 Ni1 163.089 1_565 1_555 2_556 yes
Ni2 F28 Ni2 162.022 1_565 1_555 2_555 yes

# Difference density results
_refine_diff_density_max         130.205
_refine_diff_density_min         -9.202
_refine_ls_weighting_scheme      sigma
_pd_proc_ls_pref_orient_corr     
'March-Dollase correction coef. = 1.000 axis = [0, 0, 1]'
