Lanthanoid Coordination Prompts Unusually Distorted Pseudo-Octahedral NiII Coordination in Heterodinuclear Ni-Ln Complexes: Synthesis, Structure and Understanding of Magnetic Behaviour through Experiment and Computation
Dutta, Biswarup; Guizouarn, Thierry; Pointillart, Fabrice; Kotrle, Kamil; Herchel, Radovan; Ray, Debashis; Dalton Transactions  (2023) –; doi:10.1039/D3DT01387A

data_7713325
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_publ_section_title
;
 Lanthanoid Coordination Prompts Unusually Distorted Pseudo-Octahedral
 NiII Coordination in Heterodinuclear Ni-Ln Complexes: Synthesis,
 Structure and Understanding of Magnetic Behaviour through Experiment and
 Computation
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01387A
_journal_year                    2023
_chemical_formula_moiety         'C30 H28 N5 Ni O13 S2 Y, 0.5(O)'
_chemical_formula_sum            'C30 H28 N5 Ni O13.5 S2 Y'
_chemical_formula_weight         886.25
_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'
_atom_sites_solution_hydrogens   geom
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Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
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_audit_update_record
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2022-03-30 deposited with the CCDC.	2023-06-30 downloaded from the CCDC.
;
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_cell_length_c                   18.887(2)
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.174
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
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_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         26.355
_diffrn_reflns_theta_min         2.365
_diffrn_source                   'fine focus sealed tube'
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_exptl_crystal_colour            'greenish brown'
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0486P)^2^+1.9846P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             7445
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01387a2.cif
_cod_data_source_block           biswarup_0m_a
_cod_original_cell_volume        3642.6(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C30 H28 N5 Ni O13 S2 Y, 0.5(O)'
_cod_database_code               7713325
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