Spin crossover in Fe(4X-isonicotinate)2[Fe(CN)5NO] with X = methyl and ethyl: the effect of the 4X substituent size on the spin transition
Vázquez, M. C.; Avila, Y.; Mojica, R.; Cervera-Gabalda, L.; Galarreta-Rodríguez, I.; González, M.; Rodríguez-Hernández, J.; Rubio-Zuazo, J.; Reguera, E.; New Journal of Chemistry 49 (2025) 17434–17446; doi:10.1039/D5NJ02938D

data_7064002
_publ_section_title
;
 Spin crossover in Fe(4X-isonicotinate)2[Fe(CN)5NO] with X = methyl and
 ethyl: the effect of the 4X substituent size on the spin transition
;
_journal_issue                   40
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17434
_journal_page_last               17446
_journal_paper_doi               10.1039/D5NJ02938D
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C5 Fe2 N6 O, 2(C7 N O2)'
_chemical_formula_structural     Fe(C7NO2)2[Fe(CN)5NO]
_chemical_formula_sum            'C19 Fe2 N8 O5'
_chemical_formula_weight         531.97
_chemical_name_systematic
' Iron (Methyl-Isonicotinate) nitroprussiate - 300K'
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_update_record
;
2024-04-08 deposited with the CCDC.	2025-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 99.23(5)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   11.5223(4)
_cell_length_b                   15.0011(6)
_cell_length_c                   7.24418(5)
_cell_measurement_temperature    300
_cell_volume                     1235.92(19)
_computing_molecular_graphics    'DIAMOND (Branderbug, 2022)'
_computing_structure_refinement  'FULLPROF (Rodriguez-Carvajal, 2022)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  'Spanish CRG BM25-SpLine beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.825878
_diffrn_source
'European Synchrotron Radiation Facility (ESRF)'
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_F_000             524.0
_pd_meas_2theta_range_inc        0.008001
_pd_meas_2theta_range_max        54.99200
_pd_meas_2theta_range_min        4.04800
_pd_meas_number_of_points        6369
_pd_proc_2theta_range_inc        0.008001
_pd_proc_2theta_range_max        54.9920
_pd_proc_2theta_range_min        4.0480
_pd_proc_ls_prof_R_factor        3.5025
_pd_proc_ls_prof_wR_expected     0.4553
_pd_proc_ls_prof_wR_factor       6.8654
_pd_proc_wavelength              0.825878
_refine_ls_goodness_of_fit_all   1.564
_refine_ls_number_parameters     1
_refine_ls_number_reflns         2056
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            33.3398
_refine_ls_shift/su_max          0.002
_cod_data_source_file            d5nj02938d2.cif
_cod_data_source_block           Fe(Methyl-Isonicotinate)2[Fe(CN)5NO]-300K
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7064001--7064004.cif.
;
_cod_original_cell_volume        1235.93(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7064002