Slow magnetic relaxation in octahedral low-spin Ni(iii) complexes.
Bhowmick, Indrani; Roehl, Andrew J.; Neilson, James R.; Rappé, Anthony K; Shores, Matthew P.; Chemical science 9 (2018) 6564–6571; doi:10.1039/c7sc04482h

data_1549676
_publ_section_title
;
 Slow magnetic relaxation in octahedral low-spin Ni(iii) complexes.
;
_journal_issue                   31
_journal_name_full               'Chemical science'
_journal_page_first              6564
_journal_page_last               6571
_journal_paper_doi               10.1039/c7sc04482h
_journal_volume                  9
_journal_year                    2018
_chemical_formula_sum            'C10 H24 N7 Ni O9'
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_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2017-10-11 deposited with the CCDC.
2018-06-29 downloaded from the CCDC.
;
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_cell_volume                     1656.88(17)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_theta_min         2.779
_exptl_absorpt_coefficient_mu    1.238
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_description       block
_exptl_crystal_F_000             932
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0269P)^2^+1.4485P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0531
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                2271
_reflns_number_total             2463
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7sc04482h8.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 1549676--1549679.cif.'
_cod_database_code               1549676
_shelxl_version_number           2013-4
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