Merohedral icosahedral M<sub>48</sub> (M = Co<sup>II</sup>, Ni<sup>II</sup>) cage clusters supported by thiacalix[4]arene.
Geng, Dantong; Han, Xu; Bi, Yanfeng; Qin, Yucai; Li, Qiang; Huang, Liangliang; Zhou, Kun; Song, Lijuan; Zheng, Zhiping; Chemical science 9 (2018) 8535–8541; doi:10.1039/c8sc03193b

data_1549931
_publ_section_title
;
 Merohedral icosahedral M<sub>48</sub> (M = Co<sup>II</sup>,
 Ni<sup>II</sup>) cage clusters supported by thiacalix[4]arene.
;
_journal_issue                   45
_journal_name_full               'Chemical science'
_journal_page_first              8535
_journal_page_last               8541
_journal_paper_doi               10.1039/c8sc03193b
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         'C642 H612 Cl12 N72 Ni48 O126 S48'
_chemical_formula_sum            'C642 H612 Cl12 N72 Ni48 O126 S48'
_chemical_formula_weight         16134.36
_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'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-04-22 deposited with the CCDC.
2018-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   37.799(6)
_cell_length_b                   37.799(6)
_cell_length_c                   86.192(13)
_cell_measurement_reflns_used    9436
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.1027
_cell_measurement_theta_min      2.2631
_cell_volume                     106649(3)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.1010
_diffrn_reflns_av_unetI/netI     0.1401
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       83
_diffrn_reflns_limit_l_min       -83
_diffrn_reflns_number            65176
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        20.225
_diffrn_reflns_theta_max         20.225
_diffrn_reflns_theta_min         2.256
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.754
_exptl_crystal_description       block
_exptl_crystal_F_000             24876
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1320
_refine_ls_number_reflns         22657
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1109
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0703P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1536
_refine_ls_wR_factor_ref         0.1692
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12046
_reflns_number_total             22657
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc03193b2.cif
_cod_data_source_block           LSHU02-Ni48
_cod_depositor_comments
'Adding full bibliography for 1549930--1549931.cif.'
_cod_original_cell_volume        106652(36)
_cod_database_code               1549931
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.890
_shelx_estimated_absorpt_t_max   0.909
_shelx_res_checksum              75443
_shelx_fab_checksum              52629