Solvent-polarity-controlled assembly of polynuclear titanium-calixarene complexes: constructing isolated {Ti7}, {Ti13}, {Ti24} and {Tb2Ti13} clusters
Wang, Yanyan; Xiong, Ying; Liao, Wuping; CrystEngComm 26 (2024) 2287–2296; doi:10.1039/D3CE01275A

data_7248349
_publ_section_title
;
 Solvent-polarity-controlled assembly of polynuclear titanium-calixarene
 complexes: constructing isolated {Ti7}, {Ti13}, {Ti24} and {Tb2Ti13}
 clusters
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              2287
_journal_page_last               2296
_journal_paper_doi               10.1039/D3CE01275A
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C96 H128 O24 Ti7'
_chemical_formula_sum            'C96 H128 O24 Ti7'
_chemical_formula_weight         2001.28
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_space_group_name_Hall           '-C 2yc'
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_atom_sites_solution_secondary   difmap
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_audit_update_record
;
2022-12-25 deposited with the CCDC.	2024-03-25 downloaded from the CCDC.
;
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
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_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_reflns_point_group_measured_fraction_full 0.987
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_diffrn_reflns_theta_max         53.037
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
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_exptl_crystal_size_min          0.125
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         6744
_refine_ls_number_restraints     24
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_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.0690
_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^)+(0.1103P)^2^+17.2855P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1891
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                4267
_reflns_number_total             6744
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           wyy74_0m_sq
_cod_depositor_comments
'Adding full bibliography for 7248348--7248351.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
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_shelx_shelxl_version_number     2014/7
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_shelx_res_checksum              75491
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