In search of molecules displaying ferromagnetic exchange: multiple-decker Ni12 and Ni16 complexes from the use of pyridine-2-amidoxime.
Efthymiou, Constantinos G.; Cunha-Silva, Luís; Perlepes, Spyros P.; Brechin, Euan K.; Inglis, Ross; Evangelisti, Marco; Papatriantafyllopoulou, Constantina; Dalton transactions (Cambridge, England : 2003) 45 (2016) 17409–17419; doi:10.1039/c6dt03511f

data_7040747
_publ_section_title
;
 In search of molecules displaying ferromagnetic exchange: multiple-decker
 Ni12 and Ni16 complexes from the use of pyridine-2-amidoxime.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17409
_journal_page_last               17419
_journal_paper_doi               10.1039/c6dt03511f
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety
'C100 H104 N48 Ni16 O20, 4(O4 S), 10(H2 O), 26(C H4 O)'
_chemical_formula_sum            'C126 H228 N48 Ni16 O72 S4'
_chemical_formula_weight         4635.15
_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_date             '06 September 2016'
_audit_creation_method           'SHELXL-2014/7 and enCIFer'
_audit_update_record
;
2016-09-09 deposited with the CCDC.
2016-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                106.175(3)
_cell_angle_beta                 113.293(2)
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_cell_length_b                   17.3665(17)
_cell_length_c                   19.7073(10)
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_cell_measurement_temperature    150(2)
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_cell_volume                     4792.3(6)
_computing_cell_refinement       'SAINT (Bruker AXS Inc., 2012)'
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_computing_data_reduction        'SAINT (Bruker AXS Inc., 2012)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker X8 Kappa CCD APEX II'
_diffrn_measurement_method       'omega/phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       21
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_diffrn_reflns_limit_k_max       22
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_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            321514
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_exptl_absorpt_process_details
;
 SADABS (Sheldrick, 1997)
;
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_description       Prism
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_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.130
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         21715
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_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0423P)^2^+18.9643P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1371
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16524
_reflns_number_total             21715
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt03511f2.cif
_cod_data_source_block           SP1208
_cod_depositor_comments
'Adding full bibliography for 7040746--7040747.cif.'
_cod_database_code               7040747
_shelx_shelxl_version_number     2014/7
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