Thermally-induced spin-crossover (SCO) in Fe(4-ethynylpyrdine)2[Fe(CN)5NO]. Why is the SCO observed in 2D ferrous nitroprussides despite the NO–NC repulsive interaction in the interlayer region?
Scanda, K.; Avila, Y.; Sánchez, L.; Mojica, R.; González, M.; Moreno, B. D.; Avila, Manuel; Reguera, E.; New Journal of Chemistry 47 (2023) 21834–21844; doi:10.1039/D3NJ04638A

data_7062872
_publ_section_title
;
 Thermally-induced spin-crossover (SCO) in
 Fe(4-ethynylpyrdine)2[Fe(CN)5NO]. Why is the SCO observed in 2D ferrous
 nitroprussides despite the NO--NC repulsive interaction in the interlayer
 region?
;
_journal_issue                   47
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              21834
_journal_page_last               21844
_journal_paper_doi               10.1039/D3NJ04638A
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C19 H10 Fe2 N8 O'
_chemical_formula_sum            'C19 H10 Fe2 N8 O'
_chemical_formula_weight         478.02
_chemical_name_systematic        ' Iron (4-Ethynylpyrdine) nitroprusside'
_space_group_IT_number           65
_space_group_name_Hall           '-C 2 2'
_space_group_name_H-M_alt        'C m m m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2 2'
_symmetry_space_group_name_H-M   'C m m m'
_audit_update_record
;
2023-09-08 deposited with the CCDC.	2023-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   19.7722(2)
_cell_length_b                   7.1039(3)
_cell_length_c                   7.0931(3)
_cell_measurement_temperature    190
_cell_volume                     996.29(6)
_computing_molecular_graphics    'DIAMOND (Branderbug, 2022)'
_computing_structure_refinement  'FULLPROF (Rodriguez-Carvajal, 2022)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      190
_diffrn_detector                 'Si (111) double crystal'
_diffrn_measurement_device_type  '08B1-1 beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6868
_diffrn_source
'Canadian Macromolecular Crystallography Facility'
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_F_000             480.0
_pd_meas_2theta_range_inc        0.010003
_pd_meas_2theta_range_max        38.99000
_pd_meas_2theta_range_min        2.06000
_pd_meas_number_of_points        3694
_pd_proc_ls_prof_R_factor        5.5539
_pd_proc_ls_prof_wR_expected     4.9299
_pd_proc_ls_prof_wR_factor       7.7104
_refine_ls_goodness_of_fit_all   1.564
_refine_ls_number_parameters     1
_refine_ls_number_reflns         1221
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            7.2516
_refine_ls_shift/su_max          0.002
_cod_data_source_file            d3nj04638a2.cif
_cod_data_source_block           Fe(4-EthPy)2[Fe(CN)5NO]-190K
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' 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 7062871--7062872.cif.
;
_cod_original_cell_volume        996.31(2)
_cod_database_code               7062872