#------------------------------------------------------------------------------
#$Date: 2023-07-05 12:31:06 +0200 (Wed 05 de Jul de 2023) $
#$Revision: 284933 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/24/7062471.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7062471
loop_
_publ_author_name
'Avila, Y.'
'Pérez, O.'
'Sánchez, L.'
'Vázquez, M. C.'
'Mojica, R.'
'González, M.'
'Ávila, M.'
'Rodríguez-Hernández, J.'
'Reguera, E.'
_publ_section_title
;
 Spin crossover in Hofmann-like coordination polymers. Effect of the axial
 ligand substituent and its position
;
_journal_issue                   22
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10781
_journal_page_last               10795
_journal_paper_doi               10.1039/D3NJ01498C
_journal_volume                  47
_journal_year                    2023
_chemical_formula_structural     Fe(C5NO)2[Pd(CN)4]
_chemical_formula_sum            'C14 Fe N6 O2 Pd'
_chemical_name_systematic
' iron 3-Hydroxy pyridine  tetracyanopalladate(ii)'
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_update_record
;
2022-11-07 deposited with the CCDC.	2023-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 99.64(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   15.7521(8)
_cell_length_b                   7.4646(4)
_cell_length_c                   7.4189(4)
_cell_measurement_temperature    300
_cell_volume                     860.02(9)
_cod_data_source_file            d3nj01498c2.cif
_cod_data_source_block           Fe(3-OHPy)2[Pd(CN)4]
_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 7062470--7062472.cif.
;
_cod_original_cell_volume        860.0(2)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'Fe Pd C14 N6 O2'
_cod_database_code               7062471
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
-x,-y,-z
x,-y,z
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z
-x+1/2,-y+1/2,-z
x+1/2,-y+1/2,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Fe 0.00000 0.50000 0.00000 0.0215(2) 1.00000 Uiso Fe
Pd 0.00000 0.00000 0.50000 0.0204(2) 1.00000 Uiso Pd
C1 0.0120(8) 0.1657(8) 0.3039(6) 0.033(3) 1.00000 Uiso C
N1 0.0057(7) 0.2713(6) 0.1958(5) 0.033(3) 1.00000 Uiso N
N2 0.1384(9) 0.5000 0.0175(7) 0.033(3) 1.00000 Uiso N
C2 0.1653(6) 0.5000 -0.1460(6) 0.033(3) 1.00000 Uiso C
C3 0.2509(4) 0.5000 -0.1703(5) 0.033(3) 1.00000 Uiso C
C4 0.3138(6) 0.5000 -0.0177(5) 0.033(3) 1.00000 Uiso C
C5 0.2882(4) 0.5000 0.1512(7) 0.033(3) 1.00000 Uiso C
C6 0.2013(7) 0.5000 0.1622(6) 0.033(3) 1.00000 Uiso C
O 0.2730(6) 0.5000 -0.3376(5) 0.033(3) 1.00000 Uiso O
loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
fe 11.76950 4.76110 7.35730 0.30720 3.52220 15.35350 2.30450 76.88050 1.03690
-1.17900 3.20400
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
pd 19.33190 0.69866 15.50170 7.98929 5.29537 25.20520 0.60584 76.89860 5.26593
-0.05900 3.93400
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.04700 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
n 12.21260 0.00570 3.13220 9.89330 2.01250 28.99750 1.16630 0.58260 -11.52900
0.02900 0.01800
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560
0.01700 0.00900
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
