Spin crossover in the Fe(3PyMe)2[M(CN)4] series with M = Ni, Pd, Pt, and 3PyMe = 3-pyridinemethanol. The role of the intermolecular OH⋯OH interaction
Vázquez, M. C.; Avila, Y.; Sánchez, L.; Ortiz, A.; Piedra, O.; González, M.; Ávila, M.; Reguera, E.; New Journal of Chemistry 49 (2025) 4943–4949; doi:10.1039/D5NJ00335K

data_7063678
_publ_section_title
;
 Spin crossover in the Fe(3PyMe)2[M(CN)4] series with M = Ni, Pd, Pt, and
 3PyMe = 3-pyridinemethanol. The role of the intermolecular OH&#x22EF;OH
 interaction
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4943
_journal_page_last               4949
_journal_paper_doi               10.1039/D5NJ00335K
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C16 H14 Fe N6 Ni O2'
_chemical_formula_sum            'C16 H14 Fe N6 Ni O2'
_chemical_formula_weight         436.87
_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
;
2022-05-17 deposited with the CCDC.	2025-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.530(6)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   7.2527(5)
_cell_length_b                   7.2809(1)
_cell_length_c                   16.1197(4)
_cell_measurement_temperature    296(1)
_cell_volume                     850.92(6)
_computing_molecular_graphics    'DIAMOND (Branderbug, 2022)'
_computing_structure_refinement  'FULLPROF (Rodriguez-Carvajal, 2022)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(1)
_diffrn_detector_type            'Bruker Lynxeye'
_diffrn_measurement_device_type  'Bruker D8 Advanced Eco'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_F_000             444.0
_pd_meas_2theta_range_inc        0.020443
_pd_meas_2theta_range_max        60.01189
_pd_meas_2theta_range_min        8.12670
_pd_meas_number_of_points        2540
_pd_proc_ls_prof_R_factor        3.0428
_pd_proc_ls_prof_wR_expected     2.1062
_pd_proc_ls_prof_wR_factor       3.6097
_refine_ls_goodness_of_fit_all   1.714
_refine_ls_number_parameters     1
_refine_ls_number_reflns         622
_refine_ls_number_restraints     8
_refine_ls_R_I_factor            4.159
_refine_ls_shift/su_max          0.002
_cod_data_source_file            d5nj00335k2.cif
_cod_data_source_block           Fe3PyM-TCNNi
_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 7063676--7063678.cif.
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7063678