Structural aesthetics in molecular nanoscience: a unique Ni26 cluster with a 'rabbit-face' topology and a discrete Ni18 'molecular chain'
Angeliki A. Athanasopoulou; Melanie Pilkington; Catherine P. Raptopoulou; Albert Escuer; Theocharis C. Stamatatos; Chem.Commun. 50 (2014) 14942–; doi:10.1039/C4cc07192A

data_7116015
_publ_section_title
;
 Structural aesthetics in molecular nanoscience: a unique Ni26 cluster
 with a 'rabbit-face' topology and a discrete Ni18 'molecular chain'
;
_journal_name_full               Chem.Commun.
_journal_page_first              14942
_journal_paper_doi               10.1039/C4cc07192A
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety
;
'C249 H186 Cl14 N14 Ni26 O96, C4 H10 N, 9(C2 H3 N)'
;
_chemical_formula_sum            'C271 H223 Cl14 N24 Ni26 O96'
_chemical_formula_weight         7374.48
_chemical_name_systematic
;
?
;
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
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_atom_sites_solution_hydrogens   geom
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_cell_angle_gamma                90
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_cell_length_c                   32.6079(17)
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_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.42
_cell_volume                     38671(3)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0923
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_diffrn_reflns_Laue_measured_fraction_full 0.973
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_diffrn_reflns_limit_k_min       -54
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_diffrn_reflns_limit_l_min       -38
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_diffrn_reflns_point_group_measured_fraction_full 0.973
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_diffrn_reflns_theta_max         25.000
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_exptl_crystal_colour            yellow
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_parameters     3356
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_refine_ls_number_restraints     2912
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1328
_refine_ls_R_factor_gt           0.0838
_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^)+(0.0772P)^2^+364.2941P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           ATA238C_0m
_cod_database_code               7116015
_shelxl_version_number           2014-3