Ferrocenyl-substituted nitronyl nitroxide in the design of one-dimensional magnets.
Maryunina, Kseniya; Nigomedyanova, Daria; Morozov, Vitaly; Smirnova, Kristina; Letyagin, Gleb; Romanenko, Galina; Efimov, Nikolay; Bogomyakov, Artem; Ovcharenko, Victor; Dalton transactions (Cambridge, England : 2003) 53 (2024) 1714–1721; doi:10.1039/d3dt03858k

data_7714760
_publ_section_title
;
 Ferrocenyl-substituted nitronyl nitroxide in the design of
 one-dimensional magnets.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1714
_journal_page_last               1721
_journal_paper_doi               10.1039/d3dt03858k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C27 H23 Co F12 Fe N2 O6'
_chemical_formula_weight         814.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-09-28 deposited with the CCDC.	2023-12-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.601(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2966(11)
_cell_length_b                   15.5154(13)
_cell_length_c                   14.4767(12)
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.52
_cell_measurement_theta_min      2.50
_cell_volume                     3189.9(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_unetI/netI     0.1101
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
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_diffrn_reflns_theta_max         28.314
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_exptl_absorpt_coefficient_mu    1.088
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_description       block
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_exptl_crystal_size_min          0.18
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_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.1460
_refine_ls_R_factor_gt           0.0542
_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^)+(0.0387P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.1179
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3741
_reflns_number_total             7926
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03858k2.cif
_cod_data_source_block           2220
_cod_depositor_comments
'Adding full bibliography for 7714760--7714766.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7714760
_shelx_shelxl_version_number     2018/3
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