Lone-pair self-containment in pyritohedron-shaped closed cavities: optimized hydrothermal synthesis, structure, magnetism and lattice thermal conductivity of Co<sub>15</sub>F<sub>2</sub>(TeO<sub>3</sub>)<sub>14</sub>.
Lü, Minfeng; Jiang, Jianhua; Zhu, Bei; Zhao, Yuwei; Zhu, Tianyu; Yang, Haoming; Jin, Yong; Kabbour, Houria; Choi, Kwang-Yong; Harrison, William T. A.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 2234–2243; doi:10.1039/c9dt04176a

data_7703422
_publ_section_title
;
 Lone-pair self-containment in pyritohedron-shaped closed cavities:
 optimized hydrothermal synthesis, structure, magnetism and lattice
 thermal conductivity of
 Co<sub>15</sub>F<sub>2</sub>(TeO<sub>3</sub>)<sub>14</sub>.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2234
_journal_page_last               2243
_journal_paper_doi               10.1039/c9dt04176a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'Co15 F2 O42 Te14'
_chemical_formula_sum            'Co15 F2 O42 Te14'
_chemical_formula_weight         3380.35
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-09-13 deposited with the CCDC.	2020-01-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   11.6649(4)
_cell_length_b                   11.6649(4)
_cell_length_c                   27.3173(10)
_cell_measurement_reflns_used    6602
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.275
_cell_measurement_theta_min      2.5075
_cell_volume                     3219.1(2)
_computing_cell_refinement       'SAINT (Bruker, 2015)'
_computing_data_collection       'SMART (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2015)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART BREEZE'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            9613
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.276
_diffrn_reflns_theta_min         2.149
_exptl_absorpt_coefficient_mu    15.084
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    5.231
_exptl_crystal_description       prism
_exptl_crystal_F_000             4461
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 'Hydrothermal reaction'
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.930
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.190
_refine_ls_extinction_coef       0.000100(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         1776
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0123P)^2^+48.0395P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0445
_refine_ls_wR_factor_ref         0.0453
_reflns_number_gt                1665
_reflns_number_total             1776
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04176a2.cif
_cod_data_source_block           cofte
_cod_depositor_comments          'Adding full bibliography for 7703422.cif.'
_cod_original_cell_volume        3219.1(3)
_cod_database_code               7703422
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.162
_shelx_estimated_absorpt_t_max   0.227
_shelx_res_checksum              27597