# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_cofte
_database_code_depnum_ccdc_archive 'CCDC 1867643'
loop_
_audit_author_name
_audit_author_address
'Bill Harrison'
;Univrsity of Aberdeen
United Kingdom
;
_audit_update_record             
;
2018-09-13 deposited with the CCDC.	2020-01-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Co15 F2 O42 Te14'
_chemical_formula_sum            'Co15 F2 O42 Te14'
_chemical_formula_weight         3380.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   11.6649(4)
_cell_length_b                   11.6649(4)
_cell_length_c                   27.3173(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3219.1(3)
_cell_formula_units_Z            3
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    6602
_cell_measurement_theta_min      2.5075
_cell_measurement_theta_max      28.275

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.231
_exptl_crystal_F_000             4461
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    15.084
_shelx_estimated_absorpt_T_min   0.162
_shelx_estimated_absorpt_T_max   0.227
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART BREEZE'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9613
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.149
_diffrn_reflns_theta_max         28.276
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1776
_reflns_number_gt                1665
_reflns_threshold_expression     'I > 2σ(I)'

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'SMART (Bruker, 2015)'
_computing_cell_refinement       'SAINT (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0123P)²+48.0395P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.000100(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1776
_refine_ls_number_parameters     113
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0223
_refine_ls_wR_factor_ref         0.0453
_refine_ls_wR_factor_gt          0.0445
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_restrained_S_all      1.179
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Co1 Co 0.1667 -0.1667 0.3333 0.00788(18) Uani 1 2 d S . P . .
Co2 Co 0.23226(6) 0.10732(6) 0.26202(2) 0.00987(14) Uani 1 1 d . . . . .
Co3 Co 0.47077(6) 0.27808(6) 0.18993(2) 0.00786(14) Uani 1 1 d . . . . .
Te1 Te 0.0000 0.0000 0.35735(2) 0.00748(12) Uani 1 3 d S T P . .
Te2 Te 0.21038(3) 0.32921(3) 0.21337(2) 0.00763(9) Uani 1 1 d . . . . .
Te3 Te 0.48214(3) 0.05074(3) 0.27673(2) 0.01032(9) Uani 1 1 d . . . . .
O1 O 0.1437(3) 0.0050(3) 0.32364(12) 0.0106(7) Uani 1 1 d . . . . .
O2 O 0.2741(3) 0.2218(3) 0.18788(11) 0.0086(6) Uani 1 1 d . . . . .
O3 O 0.0358(3) 0.1887(3) 0.21186(12) 0.0118(7) Uani 1 1 d . . . . .
O4 O 0.3162(3) -0.1016(3) 0.27742(12) 0.0143(7) Uani 1 1 d . . . . .
O5 O 0.2468(3) 0.2875(3) 0.27653(11) 0.0096(7) Uani 1 1 d . . . . .
O6 O 0.5389(3) 0.0311(3) 0.21540(12) 0.0126(7) Uani 1 1 d . . . . .
O7 O 0.4287(3) 0.1742(3) 0.25980(12) 0.0136(7) Uani 1 1 d . . . . .
F1 F 0.6667 0.3333 0.2004(2) 0.0212(12) Uani 1 3 d S T P . .


_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






Co1 O5 2.016(3) 18_545 y
Co1 O5 2.016(3) 3 y
Co1 O4 2.151(3) 16_545 y
Co1 O4 2.151(3) . y
Co1 O1 2.165(3) . y
Co1 O1 2.165(3) 16_545 y
Co2 O3 1.994(3) 3 y
Co2 O7 2.019(3) . y
Co2 O1 2.023(3) . y
Co2 O5 2.061(3) . y
Co2 O2 2.339(3) . y
Co3 O2 2.047(3) . y
Co3 F1 2.0607(10) . y
Co3 O2 2.076(3) 13 y
Co3 O3 2.084(3) 15 y
Co3 O6 2.138(3) 3_665 y
Co3 O7 2.181(3) . y
Te1 O1 1.887(3) . y
Te1 O1 1.887(3) 3 y
Te1 O1 1.887(3) 2 y
Te2 O3 1.870(3) . y
Te2 O2 1.881(3) . y
Te2 O5 1.897(3) . y
Te3 O6 1.857(3) . y
Te3 O4 1.862(3) . y
Te3 O7 1.891(3) . y
O2 Co3 2.076(3) 13 ?
O3 Co2 1.994(3) 2 ?
O3 Co3 2.084(3) 14_455 ?
O5 Co1 2.016(3) 2 ?
O6 Co3 2.138(3) 2_655 ?
F1 Co3 2.0607(10) 2_655 ?
F1 Co3 2.0607(10) 3_665 ?

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 Co1 O5 180.0 18_545 3 ?
O5 Co1 O4 83.76(13) 18_545 16_545 ?
O5 Co1 O4 96.24(13) 3 16_545 ?
O5 Co1 O4 96.24(13) 18_545 . ?
O5 Co1 O4 83.76(13) 3 . ?
O4 Co1 O4 180.0 16_545 . ?
O5 Co1 O1 93.66(13) 18_545 . ?
O5 Co1 O1 86.34(13) 3 . ?
O4 Co1 O1 87.67(13) 16_545 . ?
O4 Co1 O1 92.33(13) . . ?
O5 Co1 O1 86.34(13) 18_545 16_545 ?
O5 Co1 O1 93.66(13) 3 16_545 ?
O4 Co1 O1 92.33(13) 16_545 16_545 ?
O4 Co1 O1 87.67(12) . 16_545 ?
O1 Co1 O1 180.0 . 16_545 ?
O3 Co2 O7 105.37(14) 3 . ?
O3 Co2 O1 101.03(13) 3 . ?
O7 Co2 O1 113.53(14) . . ?
O3 Co2 O5 138.86(13) 3 . ?
O7 Co2 O5 96.48(14) . . ?
O1 Co2 O5 101.48(13) . . ?
O3 Co2 O2 76.12(12) 3 . ?
O7 Co2 O2 83.15(12) . . ?
O1 Co2 O2 163.04(12) . . ?
O5 Co2 O2 72.36(12) . . ?
O3 Co2 Te2 102.22(10) 3 . ?
O7 Co2 Te2 102.75(10) . . ?
O1 Co2 Te2 129.22(9) . . ?
O5 Co2 Te2 38.07(9) . . ?
O2 Co2 Te2 38.34(7) . . ?
O2 Co3 F1 173.55(18) . . ?
O2 Co3 O2 77.66(13) . 13 ?
F1 Co3 O2 105.90(13) . 13 ?
O2 Co3 O3 94.83(13) . 15 ?
F1 Co3 O3 91.09(17) . 15 ?
O2 Co3 O3 80.39(13) 13 15 ?
O2 Co3 O6 83.19(13) . 3_665 ?
F1 Co3 O6 94.87(11) . 3_665 ?
O2 Co3 O6 154.44(13) 13 3_665 ?
O3 Co3 O6 84.55(13) 15 3_665 ?
O2 Co3 O7 86.62(13) . . ?
F1 Co3 O7 87.60(17) . . ?
O2 Co3 O7 96.93(13) 13 . ?
O3 Co3 O7 176.59(13) 15 . ?
O6 Co3 O7 98.70(13) 3_665 . ?
O1 Te1 O1 98.22(13) . 3 ?
O1 Te1 O1 98.22(13) . 2 ?
O1 Te1 O1 98.22(13) 3 2 ?
O3 Te2 O2 91.62(14) . . ?
O3 Te2 O5 94.63(14) . . ?
O2 Te2 O5 87.27(14) . . ?
O3 Te2 Co2 77.36(10) . . ?
O2 Te2 Co2 50.48(10) . . ?
O5 Te2 Co2 42.06(10) . . ?
O6 Te3 O4 98.97(15) . . ?
O6 Te3 O7 98.47(15) . . ?
O4 Te3 O7 98.53(15) . . ?
Te1 O1 Co2 127.43(17) . . ?
Te1 O1 Co1 115.51(15) . . ?
Co2 O1 Co1 112.61(15) . . ?
Te2 O2 Co3 121.96(16) . . ?
Te2 O2 Co3 134.80(17) . 13 ?
Co3 O2 Co3 102.34(13) . 13 ?
Te2 O2 Co2 91.18(12) . . ?
Co3 O2 Co2 92.29(12) . . ?
Co3 O2 Co2 95.94(13) 13 . ?
Te2 O3 Co2 130.80(18) . 2 ?
Te2 O3 Co3 116.15(16) . 14_455 ?
Co2 O3 Co3 107.29(15) 2 14_455 ?
Te3 O4 Co1 128.06(18) . . ?
Te2 O5 Co1 116.05(16) . 2 ?
Te2 O5 Co2 99.87(14) . . ?
Co1 O5 Co2 127.27(16) 2 . ?
Te3 O6 Co3 116.43(17) . 2_655 ?
Te3 O7 Co2 116.17(17) . . ?
Te3 O7 Co3 124.67(17) . . ?
Co2 O7 Co3 97.91(14) . . ?
Co3 F1 Co3 118.09(8) 2_655 . ?
Co3 F1 Co3 118.09(8) 2_655 3_665 ?
Co3 F1 Co3 118.09(8) . 3_665 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Te1 O1 Co2 89.22(10) 3 . . . ?
O1 Te1 O1 Co2 -10.4(2) 2 . . . ?
O1 Te1 O1 Co1 -65.2(2) 3 . . . ?
O1 Te1 O1 Co1 -164.75(12) 2 . . . ?
O3 Te2 O2 Co3 -165.55(19) . . . . ?
O5 Te2 O2 Co3 -71.0(2) . . . . ?
Co2 Te2 O2 Co3 -93.43(19) . . . . ?
O3 Te2 O2 Co3 27.5(2) . . . 13 ?
O5 Te2 O2 Co3 122.0(2) . . . 13 ?
Co2 Te2 O2 Co3 99.6(3) . . . 13 ?
O3 Te2 O2 Co2 -72.12(13) . . . . ?
O5 Te2 O2 Co2 22.44(12) . . . . ?
O2 Te2 O3 Co2 133.8(2) . . . 2 ?
O5 Te2 O3 Co2 46.4(2) . . . 2 ?
Co2 Te2 O3 Co2 85.0(2) . . . 2 ?
O2 Te2 O3 Co3 -76.74(19) . . . 14_455 ?
O5 Te2 O3 Co3 -164.14(18) . . . 14_455 ?
Co2 Te2 O3 Co3 -125.54(17) . . . 14_455 ?
O6 Te3 O4 Co1 -177.7(2) . . . . ?
O7 Te3 O4 Co1 -77.6(2) . . . . ?
O3 Te2 O5 Co1 -74.97(19) . . . 2 ?
O2 Te2 O5 Co1 -166.37(19) . . . 2 ?
Co2 Te2 O5 Co1 -140.3(3) . . . 2 ?
O3 Te2 O5 Co2 65.32(15) . . . . ?
O2 Te2 O5 Co2 -26.08(14) . . . . ?
O4 Te3 O6 Co3 173.51(18) . . . 2_655 ?
O7 Te3 O6 Co3 73.42(19) . . . 2_655 ?
O6 Te3 O7 Co2 111.15(19) . . . . ?
O4 Te3 O7 Co2 10.7(2) . . . . ?
O6 Te3 O7 Co3 -10.6(2) . . . . ?
O4 Te3 O7 Co3 -111.1(2) . . . . ?

_refine_diff_density_max         0.930
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.190


_exptl_crystal_recrystallization_method 'Hydrothermal reaction'
_exptl_crystal_preparation       'Magnetic properties'
