Thiacalix[4]arene-supported tetradecanuclear cobalt nanocage cluster as precursor to synthesize CoO/Co9S8@CN composite for supercapacitor application
Shi, Cheng; Chen, Mengwei; Han, Xu; Bi, Yanfeng; Huang, Liangliang; Zhou, Kun; Zheng, Zhiping; Inorganic Chemistry Frontiers 5 (2018) 1329–; doi:10.1039/C8QI00178B

data_4349837
_publ_section_title
;
 Thiacalix[4]arene-supported tetradecanuclear cobalt nanocage cluster as
 precursor to synthesize CoO/Co9S8@CN composite for supercapacitor
 application
;
_journal_issue                   6
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1329
_journal_paper_doi               10.1039/C8QI00178B
_journal_volume                  5
_journal_year                    2018
_chemical_formula_sum            'C180 H287 Cl3 Co14 N62 O43 S12'
_chemical_formula_weight         5323.79
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-02-21 deposited with the CCDC.
2018-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   26.6695(5)
_cell_length_b                   26.6695(5)
_cell_length_c                   21.9235(5)
_cell_measurement_reflns_used    9357
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.0468
_cell_measurement_theta_min      2.4052
_cell_volume                     13504.2(5)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            95276
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.053
_diffrn_reflns_theta_max         25.053
_diffrn_reflns_theta_min         2.333
_exptl_absorpt_coefficient_mu    1.028
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_description       block
_exptl_crystal_F_000             5532
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.473
_refine_diff_density_min         -1.462
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         8190
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0745
_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^)+(0.1332P)^2^+73.2808P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2122
_refine_ls_wR_factor_ref         0.2467
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6365
_reflns_number_total             8190
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8qi00178b2.cif
_cod_data_source_block           Co14
_cod_original_cell_volume        13504.2(6)
_cod_database_code               4349837
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.721
_shelx_estimated_absorpt_t_max   0.748
_shelx_res_checksum              59578
_shelx_hkl_checksum              78877
_shelx_fab_checksum              63654