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_7064001
_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         'C21 Fe2 N8 O5'
_chemical_formula_structural     Fe(C8NO2)2[Fe(CN)5NO]
_chemical_formula_sum            'C21 Fe2 N8 O5'
_chemical_formula_weight         555.99
_chemical_name_systematic        ' Iron Ethyl-Isonicotinate nitroprusside'
_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                 98.76(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   12.3359(6)
_cell_length_b                   14.5696(5)
_cell_length_c                   7.3867(5)
_cell_measurement_temperature    300
_cell_volume                     1312.12(16)
_computing_molecular_graphics    'DIAMOND (Branderbug, 2022)'
_computing_structure_refinement  'FULLPROF (Rodriguez-Carvajal, 2022)'
_computing_structure_solution    'EXPO2009 (Altomare, 2009)'
_diffrn_ambient_temperature      300
_diffrn_detector_type            eyelink
_diffrn_measurement_device_type  D8-Advance
_diffrn_radiation_type           CuKa
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Cu
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_F_000             548.0
_pd_meas_2theta_range_inc        0.012263
_pd_meas_2theta_range_max        69.99657
_pd_meas_2theta_range_min        5.07367
_pd_meas_number_of_points        5296
_pd_proc_2theta_range_inc        0.012263
_pd_proc_2theta_range_max        69.9966
_pd_proc_2theta_range_min        5.0737
_pd_proc_ls_prof_R_factor        10.9806
_pd_proc_ls_prof_wR_expected     3.9197
_pd_proc_ls_prof_wR_factor       15.6222
_pd_proc_wavelength              1.540562
_refine_ls_goodness_of_fit_all   1.564
_refine_ls_number_parameters     2
_refine_ls_number_reflns         1546
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            26.2757
_refine_ls_shift/su_max          0.002
_cod_data_source_file            d5nj02938d2.cif
_cod_data_source_block           Fe(Ethyl-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        1312.09(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7064001