Two polymorphic Co(ii) field-induced single-ion magnets with enormous angular distortion from the ideal octahedron.
Nemec, I.; Herchel, R.; Trávníček, Z; Dalton transactions (Cambridge, England : 2003) 47 (2018) 1614–1623; doi:10.1039/c7dt03992a

data_7045141
_publ_section_title
;
 Two polymorphic Co(ii) field-induced single-ion magnets with enormous
 angular distortion from the ideal octahedron.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1614
_journal_page_last               1623
_journal_paper_doi               10.1039/c7dt03992a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C28 H22 Co N2 O4'
_chemical_formula_weight         509.40
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_space_group_IT_number           14
_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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_audit_update_record
;
2017-12-01 deposited with the CCDC.
2017-12-21 downloaded from the CCDC.
;
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_computing_molecular_graphics    'MERCURY (Macrae et al., 2006)'
_computing_publication_material  ' enCIFer (Allen et al., 2004)'
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_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
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_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_theta_full        24.999
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;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_description       prism
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0396P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             4061
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03992a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7045141--7045142.cif.'
_cod_original_formula_sum        'C28 H22 Co N2 O4 '
_cod_database_code               7045141
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.777
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