A first exploration of isostructurality in transition metal nitroprussides: X-ray analysis, magnetic properties and DFT calculations
Pérez, Hiram; Di Santo, Alejandro; Piro, Oscar E.; Echeverría, Gustavo A.; Cano, A.; González, M.; Rodríguez-Hernández, J.; Ben Altabef, A.; Frontera, Antonio; Gil, Diego M.; CrystEngComm 23 (2021) 1158–1171; doi:10.1039/D0CE01596B

data_7241902
_publ_section_title
;
 A first exploration of isostructurality in transition metal
 nitroprussides: X-ray analysis, magnetic properties and DFT calculations
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1158
_journal_page_last               1171
_journal_paper_doi               10.1039/D0CE01596B
_journal_volume                  23
_journal_year                    2021
_chemical_formula_iupac          Fe(C4N2)2[Fe(CN)5NO]
_chemical_formula_moiety         'Fe2 C13 O N10'
_chemical_formula_structural     Fe(C4N2)2[Fe(CN)5NO]
_chemical_formula_sum            'C13 Fe2 N10 O'
_chemical_formula_weight         423.93
_chemical_name_common            'pentacyanonitrosilferrates (II)'
_chemical_name_systematic
' iron methylimidazole pentacyanonitrosilferrates (II)'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_update_record
;
2020-06-29 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 96.9(1)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   8.386(2)
_cell_length_b                   14.787(4)
_cell_length_c                   14.458(3)
_cell_measurement_temperature    298
_cell_volume                     1779.9(8)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      298
_diffrn_measurement_method       'q/2q scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54056
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_exptl_crystal_description       powder
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.020000
_pd_meas_2theta_range_max        59.98000
_pd_meas_2theta_range_min        4.00000
_pd_meas_number_of_points        2800
_pd_meas_scan_method             cont
_pd_prep_temperature             298
_pd_proc_2theta_range_inc        0.020000
_pd_proc_2theta_range_max        59.9800
_pd_proc_2theta_range_min        4.0000
_pd_proc_info_excluded_regions   'No regions were excluded'
_pd_proc_ls_background_function  'linear extrapolation'
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        13.4276
_pd_proc_ls_prof_wR_expected     10.6071
_pd_proc_ls_prof_wR_factor       17.7629
_pd_proc_wavelength              1.540562
_pd_spec_mounting                ' ?'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              25
_pd_spec_size_equat              25
_pd_spec_size_thick              1
_refine_ls_number_parameters     1
_refine_ls_number_reflns         634
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            12.7212
_cod_data_source_file            d0ce01596b2.cif
_cod_data_source_block           Fe(C4N2H6)2[Fe(CN)5NO]
_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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7241902--7241906.cif.
;
_cod_original_cell_volume        1779.99
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'Fe2 C13 O N10'
_cod_database_code               7241902
_pd_proc_ls_prof_cr_factor       26.5004
_pd_proc_ls_prof_cwr_factor      29.0394
_pd_proc_ls_prof_cwr_expected    17.3408
_pd_proc_ls_prof_chi2            2.8044
_pd_proc_ls_prof_echi2           2.9000