Assembly of {Co14} nanoclusters from adenine-modified Co4-thiacalix[4]arene units
Yu, Yanan; Wang, Zhao; Li, Ziping; Hang, Xinxin; Bi, Yanfeng; CrystEngComm 23 (2021) 4382–4388; doi:10.1039/D1CE00440A

data_7242863
_publ_section_title
;
 Assembly of {Co14} nanoclusters from adenine-modified
 Co4-thiacalix[4]arene units
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              4382
_journal_page_last               4388
_journal_paper_doi               10.1039/D1CE00440A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C41 H36 Cl Co4 N11 O10 S4'
_chemical_formula_weight         1242.22
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-03-06 deposited with the CCDC.	2021-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.899(3)
_cell_length_b                   18.907(3)
_cell_length_c                   25.949(4)
_cell_measurement_reflns_used    9758
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.0199
_cell_measurement_theta_min      2.1614
_cell_volume                     9763(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-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0574
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            69924
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.053
_diffrn_reflns_theta_max         25.053
_diffrn_reflns_theta_min         2.293
_exptl_absorpt_coefficient_mu    1.629
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_description       block
_exptl_crystal_F_000             5024
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.230
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         8616
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0348
_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^)+(0.0276P)^2^+10.9322P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0742
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6670
_reflns_number_total             8616
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00440a2.cif
_cod_data_source_block           Co4_T4A
_cod_depositor_comments
'Adding full bibliography for 7242862--7242865.cif.'
_cod_original_cell_volume        9763(2)
_cod_database_code               7242863
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.686
_shelx_estimated_absorpt_t_max   0.706
_shelx_res_checksum              89896
_shelx_hkl_checksum              22716