# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_KMnCrF6_423K
_database_code_depnum_ccdc_archive 'CCDC 1023847'
_audit_update_record             
;
2014-09-11 deposited with the CCDC.
2015-02-18 downloaded from the CCDC.
;
# publcif _publ_body_element loop end


_refine_ls_R_Fsqd_factor         8.26
#Added by publCIF




_pd_proc_ls_prof_wR_factor       8.22
#Added by publCIF




_pd_proc_ls_prof_R_factor        6.33
#Added by publCIF




_pd_proc_2theta_range_max        48
_pd_proc_2theta_range_min        0
_pd_spec_mount_mode              transmission
_pd_proc_2theta_range_inc        0.002
_pd_meas_scan_method             cont
_diffrn_measurement_device_type  
;
High resolution powder diffraction beamline ID31 (now ID22), ESRF
;
_pd_spec_mounting                capillary
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_source         synchrotron


_pd_block_id                     
2012-10-07T19:39|KMnCrF6_423K_P42mbc|KMnCrF6|Overall

_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_creation_date             2012-10-07T19:39





#=============================================================================
# 5. OVERALL REFINEMENT & COMPUTING DETAILS

_refine_special_details          ?
_pd_proc_ls_special_details      ?

# The following items are used to identify the programs used.
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_ls_weighting_scheme      ?
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?
_refine_ls_number_constraints    ?

_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?

#==============================================================================
# 6. SAMPLE PREPARATION DATA

# (In the unusual case where multiple samples are used in a single
#  Rietveld study, this information should be moved into the phase
#  blocks)

# The following three fields describe the preparation of the material.
# The cooling rate is in K/min.  The pressure at which the sample was
# prepared is in kPa.  The temperature of preparation is in K.

_pd_prep_cool_rate               300
_pd_prep_pressure                100
_pd_prep_temperature             1020

_pd_char_colour                  green # use ICDD colour descriptions

_refine_ls_shift/su_max          0.12
_refine_ls_shift/su_mean         0.00
_computing_structure_refinement  GSAS
_refine_ls_number_parameters     49
_refine_ls_goodness_of_fit_all   1.45
_refine_ls_number_restraints     18
_refine_ls_matrix_type           full


# pointers to the diffraction patterns

# Information for phase 1


#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     powder

_chemical_name_systematic        KMnCrF6
_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  '-P 4c 2ab'

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_cell_measurement_temperature    423
_cell_special_details            ?
_geom_special_details            ?

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

_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.39992
_diffrn_ambient_temperature      423

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

# 8. Phase information from GSAS

_pd_phase_name                   'P 42/m b c'
_cell_length_a                   12.68202(1)
_cell_length_b                   12.68202
_cell_length_c                   7.97617(1)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     1282.837(2)
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 42/m b c,'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -y,+x,+z+1/2
3 -x,-y,+z
4 +y,-x,+z+1/2
5 -x+1/2,+y+1/2,+z
6 -y+1/2,-x+1/2,+z+1/2
7 +x+1/2,-y+1/2,+z
8 +y+1/2,+x+1/2,+z+1/2
-1 -x,-y,-z
-2 +y,-x,-z+1/2
-3 +x,+y,-z
-4 -y,+x,-z+1/2
-5 +x+1/2,-y+1/2,-z
-6 +y+1/2,+x+1/2,-z+1/2
-7 -x+1/2,+y+1/2,-z
-8 -y+1/2,-x+1/2,-z+1/2

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Mn Mn1 0.0 0.5 0.0 0.5 Uiso 0.0098(3) 4
Cr Cr1 0.0 0.5 0.0 0.5 Uiso 0.0098(3) 4
Mn Mn2 0.0737(2) 0.7865(2) 0.5 1.0 Uiso 0.0096(5) 8
Cr Cr2 0.4250(2) 0.2894(2) 0.0 1.0 Uiso 0.0079(5) 8
K K1 0.8280(1) 0.6720(1) 0.75 1.0 Uiso 0.0416(5) 8
K K2 0.0 0.0 0.75 0.587(2) Uiso 0.0143(7) 4
F F1 0.5663(5) 0.3477(4) 0.0 1.0 Uiso 0.0317(4) 8
F F2 0.9267(5) 0.8651(4) 0.5 1.0 Uiso 0.0317(4) 8
F F3 0.7850(4) 0.2738(4) 0.0 1.0 Uiso 0.0317(4) 8
F F4 0.4953(4) 0.1553(5) 0.0 1.0 Uiso 0.0317(4) 8
F F5 0.9808(4) 0.6534(6) 0.5 1.0 Uiso 0.0317(4) 8
F F6 0.0 0.5 0.75 1.0 Uiso 0.0317(4) 4
F F7 0.2091(2) 0.0763(2) 0.7409(6) 1.0 Uiso 0.0317(4) 16

loop_
_atom_type_symbol
_atom_type_number_in_cell
K 10.348
Cr 10.0
F 60.0
Mn 10.0

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'Cr2.50 F15 K2.59 Mn2.50'
_chemical_formula_weight         653.45
_cell_formula_units_Z            4

# 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
Mn1 F4 1.970(7) . 5_555 N
Mn1 F4 1.970(7) . 7_455 N
Mn1 F5 1.961(7) . 6_564 N
Mn1 F5 1.961(7) . 8_444 N
Mn1 F6 1.99404 . 1_554 N
Mn1 F6 1.99404 . 6_554 N
Cr1 F4 1.970(7) . 5_555 N
Cr1 F4 1.970(7) . 7_455 N
Cr1 F5 1.961(7) . 6_564 N
Cr1 F5 1.961(7) . 8_444 N
Cr1 F6 1.99404 . 1_554 N
Cr1 F6 1.99404 . 6_554 N
K1 F1 3.277(4) . 2_655 N
K1 F1 3.277(4) . 5_656 N
K1 F2 3.397(4) . 1_555 N
K1 F2 3.397(4) . 6_665 N
K1 F3 2.7742(23) . 2_655 N
K1 F3 2.7742(23) . 5_656 N
K1 F4 3.0074(33) . 2_655 N
K1 F4 3.0074(33) . 5_656 N
K1 F5 2.7908(32) . 1_555 N
K1 F5 2.7908(32) . 6_665 N
K1 F6 3.0850(16) . 1_655 N
K1 F7 3.2266(25) . 3_665 N
K1 F7 3.4929(22) . 7_555 N
K1 F7 3.4929(22) . -2_666 N
K1 F7 3.2266(25) . -6_556 N
K2 K1 4.6969(5) . 1_445 N
K2 K1 4.6969(5) . 3_665 N
K2 K1 4.6969(5) . 5_545 N
K2 K1 4.6969(5) . 7_455 N
K2 K2 3.98808 . 2_554 N
K2 K2 3.98808 . 2_555 N
K2 F1 2.9009(33) . 5_546 N
K2 F1 2.9009(33) . 6_555 N
K2 F1 2.9009(33) . 7_456 N
K2 F1 2.9009(33) . 8_445 N
K2 F2 2.7873(31) . 1_445 N
K2 F2 2.7873(31) . 2_645 N
K2 F2 2.7873(31) . 3_665 N
K2 F2 2.7873(31) . 4_465 N
K2 F7 2.8234(22) . 1_555 N
K2 F7 2.8234(22) . 3_555 N
K2 F7 2.8234(22) . -2_556 N
K2 F7 2.8234(22) . -4_556 N
F1 K1 3.277(4) . 4_564 N
F1 K1 3.277(4) . 5_644 N
F1 K2 2.9009(33) . 5_554 N
F1 K2 2.9009(33) . 6_554 N
F1 Mn2 2.117(6) . 6_654 N
F1 Cr2 1.938(7) . 1_555 N
F2 K1 3.397(4) . 1_555 N
F2 K1 3.397(4) . 6_664 N
F2 K2 2.7873(31) . 1_665 N
F2 K2 2.7873(31) . 2_664 N
F2 Mn2 2.114(7) . 1_655 N
F2 Cr2 1.901(6) . 8_555 N
F3 K1 2.7742(23) . 4_564 N
F3 K1 2.7742(23) . 5_644 N
F3 Mn2 2.136(6) . 6_654 N
F3 Cr2 1.948(6) . 7_555 N
F4 Mn1 1.970(7) . 5_545 N
F4 Cr1 1.970(7) . 5_545 N
F4 K1 3.0074(33) . 4_564 N
F4 K1 3.0074(33) . 5_644 N
F4 Cr2 1.920(6) . 1_555 N
F5 Mn1 1.961(7) . 6_655 N
F5 Cr1 1.961(7) . 6_655 N
F5 K1 2.7908(32) . 1_555 N
F5 K1 2.7908(32) . 6_664 N
F5 Mn2 2.058(6) . 1_655 N
F6 Mn1 1.99404 . 1_556 N
F6 Mn1 1.99404 . 6_555 N
F6 Cr1 1.99404 . 1_556 N
F6 Cr1 1.99404 . 6_555 N
F6 K1 3.0850(16) . 1_455 N
F6 K1 3.0850(16) . 3_665 N
F7 K1 3.2266(25) . 3_665 N
F7 K1 3.4929(22) . 7_455 N
F7 K2 2.8234(22) . 1_555 N
F7 Mn2 2.068(4) . 2_655 N
F7 Cr2 1.922(4) . 6_555 N
Mn2 F1 2.117(6) . 6_565 N
Mn2 F2 2.114(7) . 1_455 N
Mn2 F3 2.136(6) . 6_565 N
Mn2 F5 2.058(6) . 1_455 N
Mn2 F7 2.068(4) . 4_564 N
Mn2 F7 2.068(4) . -2_566 N
Cr2 F1 1.938(7) . 1_555 N
Cr2 F2 1.901(6) . 8_444 N
Cr2 F3 1.948(6) . 7_455 N
Cr2 F4 1.920(6) . 1_555 N
Cr2 F7 1.922(4) . 6_554 N
Cr2 F7 1.922(4) . -8_555 N


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
F4 Mn1 F4 180.0 5_555 . 7_455 N
F4 Mn1 F5 84.62(12) 5_555 . 6_564 N
F4 Mn1 F5 95.38(12) 5_555 . 8_444 N
F4 Mn1 F6 90.0 5_555 . 1_554 N
F4 Mn1 F6 90.0 5_555 . 6_554 N
F4 Mn1 F5 95.38(12) 7_455 . 6_564 N
F4 Mn1 F5 84.62(12) 7_455 . 8_444 N
F4 Mn1 F6 90.0 7_455 . 1_554 N
F4 Mn1 F6 90.0 7_455 . 6_554 N
F5 Mn1 F5 180.0 6_564 . 8_444 N
F5 Mn1 F6 90.0 6_564 . 1_554 N
F5 Mn1 F6 90.0 6_564 . 6_554 N
F5 Mn1 F6 90.0 8_444 . 1_554 N
F5 Mn1 F6 90.0 8_444 . 6_554 N
F6 Mn1 F6 180.0 1_554 . 6_554 N
F4 Cr1 F4 180.0 5_555 . 7_455 N
F4 Cr1 F5 84.62(12) 5_555 . 6_564 N
F4 Cr1 F5 95.38(12) 5_555 . 8_444 N
F4 Cr1 F6 90.0 5_555 . 1_554 N
F4 Cr1 F6 90.0 5_555 . 6_554 N
F4 Cr1 F5 95.38(12) 7_455 . 6_564 N
F4 Cr1 F5 84.62(12) 7_455 . 8_444 N
F4 Cr1 F6 90.0 7_455 . 1_554 N
F4 Cr1 F6 90.0 7_455 . 6_554 N
F5 Cr1 F5 180.0 6_564 . 8_444 N
F5 Cr1 F6 90.0 6_564 . 1_554 N
F5 Cr1 F6 90.0 6_564 . 6_554 N
F5 Cr1 F6 90.0 8_444 . 1_554 N
F5 Cr1 F6 90.0 8_444 . 6_554 N
F6 Cr1 F6 180.0 1_554 . 6_554 N
Mn2 F1 Cr2 174.32(30) 6_654 . 1_555 N
Mn2 F2 Cr2 175.47(30) 1_655 . 8_555 N
Mn2 F3 Cr2 139.40(17) 6_654 . 7_555 N
Mn1 F4 Cr1 0.0 5_545 . 5_545 N
Mn1 F4 Cr2 154.09(28) 5_545 . 1_555 N
Cr1 F4 Cr2 154.09(28) 5_545 . 1_555 N
Mn1 F5 Cr1 0.0 6_655 . 6_655 N
Mn1 F5 Mn2 137.95(26) 6_655 . 1_655 N
Cr1 F5 Mn2 137.95(26) 6_655 . 1_655 N
Mn1 F6 Mn1 180.0 1_556 . 6_555 N
Mn1 F6 Cr1 0.0 1_556 . 1_556 N
Mn1 F6 Cr1 180.0 1_556 . 6_555 N
Mn1 F6 Cr1 180.0 6_555 . 1_556 N
Mn1 F6 Cr1 0.0 6_555 . 6_555 N
Cr1 F6 Cr1 180.0 1_556 . 6_555 N
Mn2 F7 Cr2 177.40(14) 2_655 . 6_555 N
F1 Mn2 F2 89.98(13) 6_565 . 1_455 N
F1 Mn2 F3 87.01(22) 6_565 . 6_565 N
F1 Mn2 F5 173.19(28) 6_565 . 1_455 N
F1 Mn2 F7 88.18(8) 6_565 . 4_564 N
F1 Mn2 F7 88.18(8) 6_565 . -2_567 N
F2 Mn2 F3 176.99(23) 1_455 . 6_565 N
F2 Mn2 F5 83.21(26) 1_455 . 1_455 N
F2 Mn2 F7 90.08(9) 1_455 . 4_564 N
F2 Mn2 F7 90.08(9) 1_455 . -2_567 N
F3 Mn2 F5 99.80(18) 6_565 . 1_455 N
F3 Mn2 F7 89.83(9) 6_565 . 4_564 N
F3 Mn2 F7 89.83(9) 6_565 . -2_567 N
F5 Mn2 F7 91.82(8) 1_455 . 4_564 N
F5 Mn2 F7 91.82(8) 1_455 . -2_567 N
F7 Mn2 F7 176.35(17) 4_564 . -2_567 N
F1 Cr2 F2 91.17(15) 1_555 . 8_444 N
F1 Cr2 F3 178.14(25) 1_555 . 7_455 N
F1 Cr2 F4 84.77(27) 1_555 . 1_555 N
F1 Cr2 F7 90.26(10) 1_555 . 6_554 N
F1 Cr2 F7 90.26(10) 1_555 . -8_666 N
F2 Cr2 F3 90.69(24) 8_444 . 7_455 N
F2 Cr2 F4 175.95(29) 8_444 . 1_555 N
F2 Cr2 F7 89.25(9) 8_444 . 6_554 N
F2 Cr2 F7 89.25(9) 8_444 . -8_666 N
F3 Cr2 F4 93.37(19) 7_455 . 1_555 N
F3 Cr2 F7 89.77(10) 7_455 . 6_554 N
F3 Cr2 F7 89.77(10) 7_455 . -8_666 N
F4 Cr2 F7 90.77(9) 1_555 . 6_554 N
F4 Cr2 F7 90.77(9) 1_555 . -8_666 N
F7 Cr2 F7 178.42(18) 6_554 . -8_666 N
_exptl_crystal_colour            green
_exptl_crystal_description       polycrystalline
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_KMnCrF6_5K_Ccc2_publ
_database_code_depnum_ccdc_archive 'CCDC 1023849'
_audit_update_record             
;
2014-09-11 deposited with the CCDC.
2015-02-18 downloaded from the CCDC.
;


_refine_ls_R_Fsqd_factor         7.32
#Added by publCIF




_pd_proc_ls_prof_wR_factor       9.90
#Added by publCIF




_pd_proc_ls_prof_R_factor        7.39
#Added by publCIF



_pd_spec_mounting                capillary
_pd_proc_2theta_range_inc        0.002
_pd_proc_2theta_range_max        48
_pd_proc_2theta_range_min        0
_diffrn_radiation_monochromator  Si(111)
_pd_meas_scan_method             cont
_diffrn_radiation_source         synchrotron
_pd_spec_mount_mode              transmission
_diffrn_measurement_device_type  
;
High resolution powder diffraction beamline ID31 (now ID22), ESRF
;
_diffrn_radiation_wavelength     0.39992
_diffrn_radiation_type           Synchrotron
_diffrn_ambient_temperature      5

_pd_block_id                     2012-10-07T19:55|5K_KMNCRF6_Ccc2|Overall

_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_creation_date             2012-10-07T19:55

#=============================================================================
# 5. OVERALL REFINEMENT & COMPUTING DETAILS

_refine_special_details          ?
_pd_proc_ls_special_details      ?

# The following items are used to identify the programs used.
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_ls_weighting_scheme      ?
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?
_refine_ls_number_constraints    ?

_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?

#==============================================================================
# 6. SAMPLE PREPARATION DATA

# (In the unusual case where multiple samples are used in a single
#  Rietveld study, this information should be moved into the phase
#  blocks)

# The following three fields describe the preparation of the material.
# The cooling rate is in K/min.  The pressure at which the sample was
# prepared is in kPa.  The temperature of preparation is in K.

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

_pd_char_colour                  green # use ICDD colour descriptions

_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.00
_computing_structure_refinement  GSAS
_refine_ls_number_parameters     93
_refine_ls_goodness_of_fit_all   3.88
_refine_ls_number_restraints     22
_refine_ls_matrix_type           full

# pointers to the phase blocks
loop_
_pd_phase_block_id
2012-10-07T19:55|5K_MNCR_PAPER_phase1|cd232||
2012-10-07T19:55|5K_MNCR_PAPER_phase2|cd232||
2012-10-07T19:55|5K_MNCR_PAPER_phase3|cd232||
2012-10-07T19:55|5K_MNCR_PAPER_phase4|cd232||
# pointers to the diffraction patterns
loop_
_pd_block_diffractogram_id
?



#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     powder

_chemical_name_systematic        KMnCrF6
_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  'C 2 -2c'

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    5

_cell_special_details            ?

_geom_special_details            ?

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

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

# 8. Phase information from GSAS

_pd_phase_name                   'C c c 2'
_cell_length_a                   17.8540(1)
_cell_length_b                   17.8457(1)
_cell_length_c                   7.89452(2)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     2515.32(1)
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C c c 2'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,+z+1/2
3 +x,-y,+z+1/2
4 -x,-y,+z
101 +x+1/2,+y+1/2,+z
102 -x+1/2,+y+1/2,+z+1/2
103 +x+1/2,-y+1/2,+z+1/2
104 -x+1/2,-y+1/2,+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Mn Mn1 0.0 0.5 0.523(2) 1.0 Uiso 0.0026(9) 4
Cr Cr1 0.0 0.0 0.021(2) 1.0 Uiso 0.005(1) 4
Mn Mn2 0.8921(7) 0.8197(6) 0.519(2) 1.0 Uiso 0.0026(9) 8
Mn Mn3 0.1810(2) 0.3932(6) 0.020(1) 1.0 Uiso 0.0026(9) 8
Cr Cr2 0.8922(7) 0.8190(2) 0.018(2) 1.0 Uiso 0.005(1) 8
Cr Cr3 0.18183 0.3942(7) 0.520(2) 1.0 Uiso 0.005(1) 8
K K1 1.0043(4) 0.6722(3) 0.268(2) 1.0 Uiso 0.0148(5) 8
K K2 0.3277(3) 0.4900(3) 0.767(2) 1.0 Uiso 0.0148(5) 8
K K3 0.25 0.25 0.764(5) 0.523 Uiso 0.0068(9) 4
K K4 0.25 0.25 0.269(5) 0.644 Uiso 0.0068(9) 4
F F1 0.998(2) 0.7799(4) 0.009(4) 1.0 Uiso 0.0255(6) 8
F F2 0.2201 0.499(2) 0.516(4) 1.0 Uiso 0.0255(6) 8
F F3 0.920(2) 0.926(2) 0.992(3) 1.0 Uiso 0.0255(6) 8
F F4 0.079(2) 0.428(1) 0.481(3) 1.0 Uiso 0.0255(6) 8
F F5 0.087(2) 0.934(2) -0.003(3) 1.0 Uiso 0.0255(6) 8
F F6 0.074(2) 0.583(1) 0.500(3) 1.0 Uiso 0.0255(6) 8
F F7 0.289(2) 0.357(2) -0.019(4) 1.0 Uiso 0.0255(6) 8
F F8 0.643(2) 0.790(2) 0.505(4) 1.0 Uiso 0.0255(6) 8
F F9 0.856(2) 0.716(2) 1.011(4) 1.0 Uiso 0.0255(6) 8
F F10 0.284(2) 0.356(2) 0.482(4) 1.0 Uiso 0.0255(6) 8
F F11 0.8934(7) 0.7946(7) 0.259(4) 1.0 Uiso 0.0255(6) 8
F F12 0.1694(6) 0.3838(7) 0.756(4) 1.0 Uiso 0.0255(6) 8
F F13 0.9035(7) 0.8099(7) 0.765(6) 1.0 Uiso 0.0255(6) 8
F F14 0.17066 0.3897(7) 0.265(5) 1.0 Uiso 0.0255(6) 8
F F15 0.0 0.0 0.243(3) 1.0 Uiso 0.0255(6) 4
F F16 0.0 0.5 0.782(4) 1.0 Uiso 0.0255(6) 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
K 20.683
Cr 20.0
F 120.0
Mn 20.0

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'Cr5 F30 K5.17 Mn5'
_chemical_formula_weight         1306.77
_cell_formula_units_Z            4


# 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
Mn1 F4 1.940(30) . 1_555 N
Mn1 F4 1.940(30) . 4_565 N
Mn1 F6 1.989(30) . 1_555 N
Mn1 F6 1.989(30) . 4_565 N
Mn1 F16 2.05(4) . 1_555 N
Mn1 F16 1.90(4) . 2_554 N
Cr1 F3 1.96(4) . 1_444 N
Cr1 F3 1.96(4) . 4_664 N
Cr1 F5 1.955(34) . 1_545 N
Cr1 F5 1.955(34) . 4_565 N
Cr1 F15 1.750(27) . 1_555 N
Cr1 F15 2.198(27) . 2_554 N
Mn2 F1 2.09(6) . 2_755 N
Mn2 F5 2.082(31) . 2_655 N
Mn2 F8 2.07(4) . 104_665 N
Mn2 F10 2.06(4) . 101_555 N
Mn2 F11 2.10(4) . 1_555 N
Mn2 F13 1.96(5) . 1_555 N
Mn3 F2 2.05(6) . 3_564 N
Mn3 F6 1.966(32) . 3_564 N
Mn3 F7 2.06(4) . 1_555 N
Mn3 F9 2.06(4) . 4_664 N
Mn3 F12 2.101(33) . 1_554 N
Mn3 F14 1.95(5) . 1_555 N
Cr2 F1 2.02(7) . 1_555 N
Cr2 F3 1.982(34) . 1_554 N
Cr2 F7 1.98(4) . 101_555 N
Cr2 F9 1.95(4) . 1_554 N
Cr2 F11 1.95(4) . 1_555 N
Cr2 F13 2.01(5) . 1_554 N
Cr3 F2 1.99(6) . 1_555 N
Cr3 F4 1.953(33) . 1_555 N
Cr3 F8 1.98(4) . 101_445 N
Cr3 F10 1.96(4) . 1_555 N
Cr3 F12 1.882(33) . 1_555 N
Cr3 F14 2.03(5) . 1_555 N
K1 F1 2.812(26) . 1_555 N
K1 F1 2.700(26) . 2_755 N
K1 F4 3.178(24) . 3_664 N
K1 F4 2.868(26) . 4_665 N
K1 F6 2.727(27) . 1_655 N
K1 F6 2.999(28) . 2_654 N
K1 F8 3.303(33) . 103_564 N
K1 F8 3.297(34) . 104_665 N
K1 F9 3.423(34) . 1_554 N
K1 F9 3.236(34) . 2_754 N
K1 F11 2.948(15) . 1_555 N
K1 F12 3.118(24) . 3_664 N
K1 F13 2.959(16) . 2_754 N
K1 F14 3.310(23) . 4_665 N
K1 F16 3.076(5) . 2_654 N
K2 F2 2.763(30) . 1_555 N
K2 F2 2.758(33) . 3_565 N
K2 F3 2.681(27) . 101_445 N
K2 F3 3.114(27) . 103_464 N
K2 F5 2.805(31) . 102_545 N
K2 F5 2.733(23) . 104_566 N
K2 F7 2.991(33) . 1_556 N
K2 F7 3.611(31) . 3_565 N
K2 F10 3.375(30) . 1_555 N
K2 F10 3.322(34) . 3_565 N
K2 F12 3.400(22) . 1_555 N
K2 F13 3.485(14) . 101_445 N
K2 F14 3.535(23) . 3_565 N
K2 F15 3.087(6) . 102_555 N
K3 F7 2.66(4) . 1_556 N
K3 F7 2.66(4) . 104_556 N
K3 F8 2.89(4) . 4_665 N
K3 F8 2.89(4) . 101_445 N
K3 F9 2.79(4) . 4_665 N
K3 F9 2.79(4) . 101_445 N
K3 F10 2.98(4) . 1_555 N
K3 F10 2.98(4) . 104_555 N
K3 F12 2.786(16) . 1_555 N
K3 F12 2.786(16) . 104_555 N
K3 F13 2.942(13) . 4_665 N
K3 F13 2.942(13) . 101_445 N
K4 F7 3.05(4) . 1_555 N
K4 F7 3.05(4) . 104_555 N
K4 F8 2.76(4) . 4_665 N
K4 F8 2.76(4) . 101_445 N
K4 F9 2.85(4) . 4_664 N
K4 F9 2.85(4) . 101_444 N
K4 F10 2.602(33) . 1_555 N
K4 F10 2.602(33) . 104_555 N
K4 F11 2.682(12) . 4_665 N
K4 F11 2.682(12) . 101_445 N
K4 F14 2.869(15) . 1_555 N
K4 F14 2.869(15) . 104_555 N
F1 Mn2 2.09(6) . 2_754 N
F1 Cr2 2.02(7) . 1_555 N
F1 K1 2.812(26) . 1_555 N
F1 K1 2.700(26) . 2_754 N
F2 Mn3 2.05(6) . 3_565 N
F2 Cr3 1.99(6) . 1_555 N
F2 K2 2.763(30) . 1_555 N
F2 K2 2.758(33) . 3_564 N
F3 Cr1 1.96(4) . 1_666 N
F3 Cr2 1.982(34) . 1_556 N
F3 K2 2.681(27) . 101_555 N
F3 K2 3.114(27) . 103_565 N
F3 F5 2.505(17) . 4_676 N
F4 Mn1 1.940(30) . 1_555 N
F4 Cr3 1.953(33) . 1_555 N
F4 K1 3.178(24) . 3_465 N
F4 K1 2.868(26) . 4_665 N
F4 F14 2.46(4) . 1_555 N
F4 F16 2.475(35) . 2_554 N
F5 Cr1 1.955(34) . 1_565 N
F5 Mn2 2.082(31) . 2_654 N
F5 K2 2.805(31) . 102_554 N
F5 K2 2.733(23) . 104_564 N
F5 F3 2.505(17) . 4_674 N
F6 Mn1 1.989(30) . 1_555 N
F6 Mn3 1.966(32) . 3_565 N
F6 K1 2.727(27) . 1_455 N
F6 K1 2.999(28) . 2_655 N
F7 Mn3 2.06(4) . 1_555 N
F7 Cr2 1.98(4) . 101_445 N
F7 K2 2.991(33) . 1_554 N
F7 K2 3.611(31) . 3_564 N
F7 K3 2.66(4) . 1_554 N
F7 K4 3.05(4) . 1_555 N
F8 Mn2 2.07(4) . 104_665 N
F8 Cr3 1.98(4) . 101_555 N
F8 K1 3.303(33) . 103_465 N
F8 K1 3.297(34) . 104_665 N
F8 K3 2.89(4) . 4_665 N
F8 K4 2.76(4) . 4_665 N
F8 F11 2.55(4) . 104_665 N
F9 Mn3 2.06(4) . 4_666 N
F9 Cr2 1.95(4) . 1_556 N
F9 K1 3.423(34) . 1_556 N
F9 K1 3.236(34) . 2_755 N
F9 K3 2.79(4) . 4_665 N
F9 K4 2.85(4) . 4_666 N
F9 F11 2.50(4) . 1_556 N
F10 Mn2 2.06(4) . 101_445 N
F10 Cr3 1.96(4) . 1_555 N
F10 K2 3.375(30) . 1_555 N
F10 K2 3.322(34) . 3_564 N
F10 K3 2.98(4) . 1_555 N
F10 K4 2.602(33) . 1_555 N
F11 Mn2 2.10(4) . 1_555 N
F11 Cr2 1.95(4) . 1_555 N
F11 K1 2.948(15) . 1_555 N
F11 K4 2.682(12) . 4_665 N
F11 F8 2.55(4) . 104_665 N
F11 F9 2.50(4) . 1_554 N
F12 Mn3 2.101(33) . 1_556 N
F12 Cr3 1.882(33) . 1_555 N
F12 K1 3.118(24) . 3_465 N
F12 K2 3.400(22) . 1_555 N
F12 K3 2.786(16) . 1_555 N
F13 Mn2 1.96(5) . 1_555 N
F13 Cr2 2.01(5) . 1_556 N
F13 K1 2.959(16) . 2_755 N
F13 K2 3.485(14) . 101_555 N
F13 K3 2.942(13) . 4_665 N
F14 Mn3 1.95(5) . 1_555 N
F14 Cr3 2.03(5) . 1_555 N
F14 K1 3.310(23) . 4_665 N
F14 K2 3.535(23) . 3_564 N
F14 K4 2.869(15) . 1_555 N
F14 F4 2.46(4) . 1_555 N
F15 Cr1 1.750(27) . 1_555 N
F15 Cr1 2.198(27) . 2_555 N
F15 K2 3.087(6) . 102_544 N
F15 K2 3.087(6) . 103_454 N
F16 Mn1 2.05(4) . 1_555 N
F16 Mn1 1.90(4) . 2_555 N
F16 K1 3.076(5) . 2_655 N
F16 K1 3.076(5) . 3_465 N
F16 F4 2.475(35) . 2_555 N
F16 F4 2.475(35) . 3_565 N

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
F4 Mn1 F4 160.7(14) 1_555 . 4_565 N
F4 Mn1 F6 89.7(5) 1_555 . 1_555 N
F4 Mn1 F6 88.5(5) 1_555 . 4_565 N
F4 Mn1 F16 99.6(7) 1_555 . 1_555 N
F4 Mn1 F16 80.4(7) 1_555 . 2_554 N
F4 Mn1 F6 88.5(5) 4_565 . 1_555 N
F4 Mn1 F6 89.7(5) 4_565 . 4_565 N
F4 Mn1 F16 99.6(7) 4_565 . 1_555 N
F4 Mn1 F16 80.4(7) 4_565 . 2_554 N
F6 Mn1 F6 169.7(17) 1_555 . 4_565 N
F6 Mn1 F16 95.2(8) 1_555 . 1_555 N
F6 Mn1 F16 84.8(8) 1_555 . 2_554 N
F6 Mn1 F16 95.2(8) 4_565 . 1_555 N
F6 Mn1 F16 84.8(8) 4_565 . 2_554 N
F16 Mn1 F16 180.0 1_555 . 2_554 N
F3 Cr1 F3 166.5(18) 1_444 . 4_664 N
F3 Cr1 F5 99.1(5) 1_444 . 1_545 N
F3 Cr1 F5 79.5(5) 1_444 . 4_565 N
F3 Cr1 F15 96.7(9) 1_444 . 1_555 N
F3 Cr1 F15 83.3(9) 1_444 . 2_554 N
F3 Cr1 F5 79.5(5) 4_664 . 1_545 N
F3 Cr1 F5 99.1(5) 4_664 . 4_565 N
F3 Cr1 F15 96.7(9) 4_664 . 1_555 N
F3 Cr1 F15 83.3(9) 4_664 . 2_554 N
F5 Cr1 F5 168.8(17) 1_545 . 4_565 N
F5 Cr1 F15 95.6(8) 1_545 . 1_555 N
F5 Cr1 F15 84.4(8) 1_545 . 2_554 N
F5 Cr1 F15 95.6(8) 4_565 . 1_555 N
F5 Cr1 F15 84.4(8) 4_565 . 2_554 N
F15 Cr1 F15 180.0 1_555 . 2_554 N
F1 Mn2 F5 99.2(13) 2_755 . 2_655 N
F1 Mn2 F8 87.7(14) 2_755 . 104_665 N
F1 Mn2 F10 169.4(13) 2_755 . 101_555 N
F1 Mn2 F11 83.0(10) 2_755 . 1_555 N
F1 Mn2 F13 84.9(10) 2_755 . 1_555 N
F5 Mn2 F8 169.3(14) 2_655 . 104_665 N
F5 Mn2 F10 81.4(13) 2_655 . 101_555 N
F5 Mn2 F11 97.2(9) 2_655 . 1_555 N
F5 Mn2 F13 98.7(9) 2_655 . 1_555 N
F8 Mn2 F10 90.3(16) 104_665 . 101_555 N
F8 Mn2 F11 75.4(9) 104_665 . 1_555 N
F8 Mn2 F13 90.0(10) 104_665 . 1_555 N
F10 Mn2 F11 86.5(11) 101_555 . 1_555 N
F10 Mn2 F13 105.4(13) 101_555 . 1_555 N
F11 Mn2 F13 161.4(10) 1_555 . 1_555 N
F2 Mn3 F6 97.1(12) 3_564 . 3_564 N
F2 Mn3 F7 88.5(15) 3_564 . 1_555 N
F2 Mn3 F9 177.0(12) 3_564 . 4_664 N
F2 Mn3 F12 95.3(12) 3_564 . 1_554 N
F2 Mn3 F14 94.5(13) 3_564 . 1_555 N
F6 Mn3 F7 165.4(14) 3_564 . 1_555 N
F6 Mn3 F9 83.6(14) 3_564 . 4_664 N
F6 Mn3 F12 80.9(11) 3_564 . 1_554 N
F6 Mn3 F14 89.6(11) 3_564 . 1_555 N
F7 Mn3 F9 90.1(16) 1_555 . 4_664 N
F7 Mn3 F12 85.2(9) 1_555 . 1_554 N
F7 Mn3 F14 103.4(12) 1_555 . 1_555 N
F9 Mn3 F12 81.9(10) 4_664 . 1_554 N
F9 Mn3 F14 88.4(11) 4_664 . 1_555 N
F12 Mn3 F14 167.1(10) 1_554 . 1_555 N
F1 Cr2 F3 95.3(14) 1_555 . 1_554 N
F1 Cr2 F7 169.3(13) 1_555 . 101_555 N
F1 Cr2 F9 88.9(15) 1_555 . 1_554 N
F1 Cr2 F11 87.0(11) 1_555 . 1_555 N
F1 Cr2 F13 80.9(11) 1_555 . 1_554 N
F3 Cr2 F7 83.6(14) 1_554 . 101_555 N
F3 Cr2 F9 171.2(15) 1_554 . 1_554 N
F3 Cr2 F11 108.2(11) 1_554 . 1_555 N
F3 Cr2 F13 87.0(10) 1_554 . 1_554 N
F7 Cr2 F9 90.8(17) 101_555 . 1_554 N
F7 Cr2 F11 103.4(13) 101_555 . 1_555 N
F7 Cr2 F13 88.5(11) 101_555 . 1_554 N
F9 Cr2 F11 79.7(10) 1_554 . 1_555 N
F9 Cr2 F13 86.0(10) 1_554 . 1_554 N
F11 Cr2 F13 161.4(11) 1_555 . 1_554 N
F2 Cr3 F4 91.9(12) 1_555 . 1_555 N
F2 Cr3 F8 175.5(13) 1_555 . 101_445 N
F2 Cr3 F10 90.2(16) 1_555 . 1_555 N
F2 Cr3 F12 98.5(13) 1_555 . 1_555 N
F2 Cr3 F14 93.2(14) 1_555 . 1_555 N
F4 Cr3 F8 87.1(13) 1_555 . 101_445 N
F4 Cr3 F10 161.8(13) 1_555 . 1_555 N
F4 Cr3 F12 94.5(11) 1_555 . 1_555 N
F4 Cr3 F14 76.2(10) 1_555 . 1_555 N
F8 Cr3 F10 89.4(17) 101_445 . 1_555 N
F8 Cr3 F12 85.9(11) 101_445 . 1_555 N
F8 Cr3 F14 82.3(11) 101_445 . 1_555 N
F10 Cr3 F12 103.0(12) 1_555 . 1_555 N
F10 Cr3 F14 85.7(10) 1_555 . 1_555 N
F12 Cr3 F14 165.3(10) 1_555 . 1_555 N
Mn2 F1 Cr2 139.6(8) 2_754 . 1_555 N
Mn3 F2 Cr3 140.0(7) 3_565 . 1_555 N
Cr1 F3 Cr2 145.2(16) 1_666 . 1_556 N
Mn1 F4 Cr3 149.4(15) 1_555 . 1_555 N
Cr1 F5 Mn2 136.5(14) 1_565 . 2_654 N
Mn1 F6 Mn3 143.1(15) 1_555 . 3_565 N
Mn3 F7 Cr2 162.7(17) 1_555 . 101_445 N
Mn2 F8 Cr3 172.9(17) 104_665 . 101_555 N
Mn3 F9 Cr2 176.4(17) 4_666 . 1_556 N
Mn2 F10 Cr3 162.8(17) 101_445 . 1_555 N
Mn2 F11 Cr2 154.7(8) 1_555 . 1_555 N
Mn3 F12 Cr3 164.1(12) 1_556 . 1_555 N
Mn2 F13 Cr2 164.8(9) 1_555 . 1_556 N
Mn3 F14 Cr3 167.9(13) 1_555 . 1_555 N
Cr1 F15 Cr1 180.0 1_555 . 2_555 N
Mn1 F16 Mn1 180.0 1_555 . 2_555 N

_exptl_crystal_colour            green
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_description       polycrystalline
