Thermally induced spin-crossover in the Fe(3-ethynylpyridine)2[M(CN)4] series with M = Ni, Pd, and Pt. The role of the electron density found at the CN 5σ orbital
Terrero, R.; Avila, Y.; Mojica, R.; Cano, A.; Gonzalez, M.; Avila, M.; Reguera, E.; New Journal of Chemistry 46 (2022) 9618–9628; doi:10.1039/D2NJ01214F

data_7061449
_publ_section_title
;
 Thermally induced spin-crossover in the Fe(3-ethynylpyridine)2[M(CN)4]
 series with M = Ni, Pd, and Pt. The role of the electron density found at
 the CN 5\s orbital
;
_journal_issue                   20
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9618
_journal_page_last               9628
_journal_paper_doi               10.1039/D2NJ01214F
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C18 H10 Fe N6 Ni'
_chemical_formula_sum            'C18 H10 Fe N6 Ni'
_chemical_formula_weight         424.86
_chemical_name_common            Fe(3Ethynil)2[Ni(CN)4]
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      18
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_audit_block_doi                 10.5517/ccdc.csd.cc2bb1tk
_audit_update_record
;
2022-04-04 deposited with the CCDC.	2022-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_b                   7.008(3)
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_cell_measurement_reflns_used    79
_cell_measurement_temperature    298
_cell_volume                     902.9(5)
_computing_cell_refinement       'FULLPROF (Carvajal, 2013)'
_computing_data_collection       'D8 ADVANCE BRUKER'
_computing_data_reduction        'FULLPROF (Carvajal, 2013)'
_computing_molecular_graphics    'DIAMOND (Branderbug, 2006)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'FULLPROF (Carvajal, 2013)'
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008) and EXPO2013 (Altomare et al., 2013)
;
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'D8 Advanced'
_diffrn_measurement_method       'Bragg Brentano'
_diffrn_radiation_source         Cooper
_diffrn_radiation_type           'Cu K\a'
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_diffrn_reflns_number            179
_exptl_absorpt_coefficient_mu    7.846
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
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_exptl_crystal_description       powder
_exptl_crystal_F_000             428
_pd_meas_2theta_range_inc        0.010591
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_pd_meas_2theta_range_min        6.063543
_pd_meas_number_of_points        5094
_pd_proc_info_excluded_regions   0
_pd_proc_ls_background_function
;
Linear interpolation between a set background points with refinable heights
;
_pd_proc_ls_pref_orient_corr     'March-Dollase Multiaxial function'
_pd_proc_ls_profile_function     Pseudo-Voigt
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_pd_proc_ls_prof_wR_expected     2.7416
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_refine_ls_R_factor_gt           0.1014
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_refine_ls_wR_factor_ref         0.2028
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_cod_data_source_block           new
_cod_depositor_comments
'Adding full bibliography for 7061449--7061450.cif.'
_cod_database_code               7061449