Non-Innocent Cyanido Ligands: Tetracyanidoferrate(–II) as Carbonyl Copycat
Jach, Franziska; Block, Theresa; Prots, Yurii; Schmidt, Marcus; Bobnar, Matej; Pöttgen, Rainer; Ruck, Michael; Hoehn, Peter; Dalton Transactions  (2022) –; doi:10.1039/D2DT00833E

data_7709931
_publ_section_title
;
 Non-Innocent Cyanido Ligands: Tetracyanidoferrate(--II) as Carbonyl
 Copycat
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00833E
_journal_year                    2022
_chemical_formula_structural     (Sr3N)2[Fe(CN)4]
_chemical_formula_sum            'C4 Fe N6 Sr6'
_chemical_formula_weight         713.7
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_audit_update_record
;
2021-12-09 deposited with the CCDC.	2022-04-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   7.0212(2)
_cell_length_b                   7.0212(2)
_cell_length_c                   41.555(2)
_cell_measurement_radiation      synchrotron
_cell_measurement_reflns_used    351
_cell_measurement_temperature    293(1)
_cell_measurement_theta_max      8.933
_cell_measurement_theta_min      1.152
_cell_measurement_wavelength     0.32641(1)
_cell_volume                     1774.09(11)
_computing_cell_refinement
;
Pet\<ri\<cek, V.; Du\<s\%A?ek, M.; Palatinus, L.
Crystallographic Computing System JANA2006: General features. 
Z. Kristallogr. 2014, 229, 345-352.
;
_computing_data_collection       'Apex2 (Bruker)'
_computing_data_reduction        'Apex2 (Bruker)'
_computing_molecular_graphics    'Diamond Version 4 (Brandenburg & Putz, 2005)'
_computing_structure_refinement
;
Pet\<ri\<cek, V.; Du\<s\%A?ek, M.; Palatinus, L.
Crystallographic Computing System JANA2006: General features. 
Z. Kristallogr. 2014, 229, 345-352.
;
_computing_structure_solution
;
Pet\<ri\<cek, V.; Du\<s\%A?ek, M.; Palatinus, L.
Crystallographic Computing System JANA2006: General features. 
Z. Kristallogr. 2014, 229, 345-352.
;
_diffrn_ambient_temperature      293(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'APEX II'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.077
_diffrn_reflns_av_unetI/netI     0.041
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       66
_diffrn_reflns_limit_l_min       -66
_diffrn_reflns_number            39012
_diffrn_reflns_theta_full        35.1
_diffrn_reflns_theta_max         35.1
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    28.021
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.3860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Multi-scan absorption correction performed with Apex2 Software (Bruker AXS) 
using the SADABS-2014/5 program. 
;
_exptl_crystal_colour            'yellow transparent'
_exptl_crystal_density_diffrn    4.0078
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal plate-like'
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.90
_refine_diff_density_min         -1.23
_refine_ls_abs_structure_details '  870 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.33(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.67
_refine_ls_goodness_of_fit_ref   2.46
_refine_ls_number_constraints    39
_refine_ls_number_parameters     57
_refine_ls_number_reflns         2896
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.0437
_refine_ls_shift/su_mean         0.0065
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0669
_reflns_number_gt                2387
_reflns_number_total             2896
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            d2dt00833e2.cif
_cod_data_source_block           (Sr3N)2[Fe(CN)4]
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' 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 
;
_cod_original_formula_sum        'C4 Fe1 N6 Sr6'
_cod_database_code               7709931