The synthesis of three new Cu5, Cu8 and Cu12 clusters via the use of a semi-flexible aminotriazine-based bis-methylpyridine ligand.
Chiang, Chun-Hung; Tzeng, Yen-Wen; Yang, Chen-I; Nakano, Motohiro; Wan, Wun-Long; Lai, Long-Li; Lee, Gene-Hsiang; Dalton transactions (Cambridge, England : 2003) 46 (2017) 1237–1248; doi:10.1039/c6dt04236h

data_7041509
_publ_section_title
;
 The synthesis of three new Cu5, Cu8 and Cu12 clusters via the use of a
 semi-flexible aminotriazine-based bis-methylpyridine ligand.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1237
_journal_page_last               1248
_journal_paper_doi               10.1039/c6dt04236h
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C100 H118 Cl10 Cu8 N16 O42'
_chemical_formula_weight         3078.92
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-12-08 deposited with the CCDC.
2016-12-08 downloaded from the CCDC.
;
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_cell_length_c                   16.8926(16)
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_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.52
_cell_measurement_theta_min      2.17
_cell_volume                     3040.9(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0474
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_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25028
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_exptl_absorpt_correction_T_max  0.7453
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
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_refine_ls_number_reflns         11420
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_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.1067
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_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.1046P)^2^+3.1597P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1821
_refine_ls_wR_factor_ref         0.2085
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7443
_reflns_number_total             11420
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04236h2.cif
_cod_data_source_block           complex_2
_cod_depositor_comments
'Adding full bibliography for 7041508--7041510.cif.'
_cod_database_code               7041509
_shelxl_version_number           2014-3
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