#------------------------------------------------------------------------------
#$Date: 2021-03-05 02:46:34 +0100 (vie 05 de mar de 2021) $
#$Revision: 262575 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/19/7241906.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_7241906
loop_
_publ_author_name
'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.'
_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_sum            'C13 H12 Cd Fe N10 O'
_chemical_formula_weight         492.58
_chemical_name_systematic
catena-[tetrakis(u-cyano)-cyano-bis(1-methylimidazole)-nitrosyl-iron-cadmium]
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-10-03 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.048(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4002(3)
_cell_length_b                   15.2133(5)
_cell_length_c                   14.8960(5)
_cell_measurement_reflns_used    1711
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      28.2600
_cell_measurement_theta_min      4.0010
_cell_volume                     1884.88(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      297(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0604
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7780
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.993
_diffrn_reflns_theta_min         2.958
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.922
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_description       fragment
_exptl_crystal_F_000             968
_exptl_crystal_recrystallization_method
'Crystals obtained employing a U-shaped tube by inter-diffusion of a sodium nitroprusside aqueous solution in one arm of the tube with a 1-methylimidazole solution of the metal chloride salt in the other arm.'
_exptl_crystal_size_max          0.202
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.062
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         3693
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0308P)²+0.7299P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.0974
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2541
_reflns_number_total             3693
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01596b2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7241902--7241906.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7241906
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.698
_shelx_estimated_absorpt_t_max   0.890
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4942(5) 0.3341(3) 0.6605(3) 0.0298(10) Uani 1 1 d . . . . .
C2 C 0.4250(5) 0.1576(3) 0.6528(3) 0.0313(10) Uani 1 1 d . . . . .
C3 C 0.4209(5) 0.1540(3) 0.8336(3) 0.0299(10) Uani 1 1 d . . . . .
C4 C 0.4982(5) 0.3304(3) 0.8446(3) 0.0297(10) Uani 1 1 d . . . . .
C5 C 0.2486(6) 0.2731(3) 0.7341(3) 0.0311(10) Uani 1 1 d . . . . .
C11 C 0.8304(7) 0.4840(3) 0.4012(4) 0.0526(14) Uani 1 1 d . . . . .
H11 H 0.8030 0.5327 0.3645 0.063 Uiso 1 1 calc R U . . .
C12 C 0.9610(7) 0.4327(3) 0.3976(4) 0.0551(15) Uani 1 1 d . . . . .
H12 H 1.0378 0.4393 0.3587 0.066 Uiso 1 1 calc R U . . .
C13 C 0.8272(6) 0.3841(3) 0.5021(3) 0.0503(14) Uani 1 1 d . . . . .
H13 H 0.7982 0.3499 0.5488 0.060 Uiso 1 1 calc R U . . .
C14 C 1.0774(7) 0.2990(4) 0.4816(4) 0.0678(17) Uani 1 1 d . . . . .
H14A H 1.0548 0.2662 0.5335 0.102 Uiso 1 1 calc R U . . .
H14B H 1.1830 0.3241 0.4941 0.102 Uiso 1 1 calc R U . . .
H14C H 1.0724 0.2605 0.4302 0.102 Uiso 1 1 calc R U . . .
C21 C 0.1566(6) -0.0990(3) 0.4342(4) 0.0637(17) Uani 1 1 d . . . . .
H21 H 0.1918 -0.1510 0.4633 0.076 Uiso 1 1 calc R U . . .
C22 C 0.0096(7) -0.0861(4) 0.3875(4) 0.0743(19) Uani 1 1 d . . . . .
H22 H -0.0731 -0.1272 0.3783 0.089 Uiso 1 1 calc R U . . .
C23 C 0.1490(6) 0.0296(3) 0.3849(4) 0.0513(14) Uani 1 1 d . . . . .
H23 H 0.1788 0.0865 0.3719 0.062 Uiso 1 1 calc R U . . .
C24 C -0.1317(6) 0.0405(4) 0.3052(4) 0.0626(16) Uani 1 1 d . . . . .
H24A H -0.2031 0.0613 0.3455 0.094 Uiso 1 1 calc R U . . .
H24B H -0.1880 0.0001 0.2624 0.094 Uiso 1 1 calc R U . . .
H24C H -0.0940 0.0894 0.2733 0.094 Uiso 1 1 calc R U . . .
N N 0.6719(5) 0.2191(2) 0.7628(3) 0.0395(10) Uani 1 1 d . . . . .
N1 N 0.5043(5) 0.3877(2) 0.6085(3) 0.0425(10) Uani 1 1 d . . . . .
N2 N 0.4050(5) 0.1056(3) 0.5972(3) 0.0438(10) Uani 1 1 d . . . . .
N3 N 0.3926(5) 0.1016(2) 0.8829(3) 0.0422(10) Uani 1 1 d . . . . .
N4 N 0.5155(5) 0.3824(3) 0.8994(3) 0.0429(10) Uani 1 1 d . . . . .
N5 N 0.1166(5) 0.2927(3) 0.7247(3) 0.0529(11) Uani 1 1 d . . . . .
N11 N 0.7438(5) 0.4536(3) 0.4669(3) 0.0410(10) Uani 1 1 d . . . . .
N12 N 0.9578(5) 0.3697(3) 0.4619(3) 0.0463(10) Uani 1 1 d . . . . .
N21 N 0.2451(4) -0.0258(2) 0.4325(3) 0.0362(9) Uani 1 1 d . . . . .
N22 N 0.0040(5) -0.0037(3) 0.3569(3) 0.0425(10) Uani 1 1 d . . . . .
O O 0.8026(5) 0.2058(3) 0.7701(3) 0.0910(15) Uani 1 1 d . . . . .
Fe Fe 0.47669(7) 0.24272(3) 0.74949(4) 0.02312(15) Uani 1 1 d . . . . .
Cd1 Cd 0.5000 0.5000 0.5000 0.02993(15) Uani 1 2 d S . P . .
Cd2 Cd 0.5000 0.0000 0.5000 0.02394(14) Uani 1 2 d S . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 Fe 179.9(4) . . ?
N2 C2 Fe 175.4(4) . . ?
N3 C3 Fe 178.1(4) . . ?
N4 C4 Fe 177.7(4) . . ?
N5 C5 Fe 178.4(4) . . ?
C12 C11 N11 110.3(5) . . ?
C11 C12 N12 106.4(4) . . ?
N11 C13 N12 111.9(4) . . ?
N21 C21 C22 109.9(5) . . ?
N22 C22 C21 107.5(5) . . ?
N21 C23 N22 113.2(4) . . ?
O N Fe 177.6(4) . . ?
C1 N1 Cd1 174.9(4) . . ?
C2 N2 Cd2 152.2(4) . . ?
C3 N3 Cd1 146.1(4) . 2_646 ?
C4 N4 Cd2 168.5(4) . 2_656 ?
C13 N11 C11 104.1(4) . . ?
C13 N11 Cd1 126.7(3) . . ?
C11 N11 Cd1 128.9(3) . . ?
C13 N12 C12 107.3(4) . . ?
C13 N12 C14 127.6(5) . . ?
C12 N12 C14 125.1(4) . . ?
C23 N21 C21 104.1(4) . . ?
C23 N21 Cd2 127.1(3) . . ?
C21 N21 Cd2 128.8(3) . . ?
C23 N22 C22 105.3(4) . . ?
C23 N22 C24 127.4(4) . . ?
C22 N22 C24 127.3(5) . . ?
N Fe C4 94.13(19) . . ?
N Fe C2 93.37(18) . . ?
C4 Fe C2 172.49(18) . . ?
N Fe C1 93.93(18) . . ?
C4 Fe C1 89.89(17) . . ?
C2 Fe C1 90.09(18) . . ?
N Fe C3 95.48(18) . . ?
C4 Fe C3 90.72(17) . . ?
C2 Fe C3 88.08(17) . . ?
C1 Fe C3 170.50(19) . . ?
N Fe C5 178.81(18) . . ?
C4 Fe C5 85.00(18) . . ?
C2 Fe C5 87.51(18) . . ?
C1 Fe C5 85.26(18) . . ?
C3 Fe C5 85.35(18) . . ?
N11 Cd1 N11 180.0 . 3_666 ?
N11 Cd1 N1 89.75(14) . . ?
N11 Cd1 N1 90.25(14) 3_666 . ?
N11 Cd1 N1 90.25(14) . 3_666 ?
N11 Cd1 N1 89.75(14) 3_666 3_666 ?
N1 Cd1 N1 180.0(2) . 3_666 ?
N11 Cd1 N3 95.65(13) . 2_656 ?
N11 Cd1 N3 84.35(13) 3_666 2_656 ?
N1 Cd1 N3 90.00(13) . 2_656 ?
N1 Cd1 N3 90.00(13) 3_666 2_656 ?
N11 Cd1 N3 84.35(13) . 4_565 ?
N11 Cd1 N3 95.65(13) 3_666 4_565 ?
N1 Cd1 N3 90.00(13) . 4_565 ?
N1 Cd1 N3 90.00(13) 3_666 4_565 ?
N3 Cd1 N3 180.00(14) 2_656 4_565 ?
N21 Cd2 N21 180.0 3_656 . ?
N21 Cd2 N4 91.01(14) 3_656 4_565 ?
N21 Cd2 N4 88.99(14) . 4_565 ?
N21 Cd2 N4 88.99(14) 3_656 2_646 ?
N21 Cd2 N4 91.01(14) . 2_646 ?
N4 Cd2 N4 180.0 4_565 2_646 ?
N21 Cd2 N2 89.41(14) 3_656 . ?
N21 Cd2 N2 90.59(14) . . ?
N4 Cd2 N2 85.83(14) 4_565 . ?
N4 Cd2 N2 94.17(14) 2_646 . ?
N21 Cd2 N2 90.59(14) 3_656 3_656 ?
N21 Cd2 N2 89.41(14) . 3_656 ?
N4 Cd2 N2 94.17(14) 4_565 3_656 ?
N4 Cd2 N2 85.83(14) 2_646 3_656 ?
N2 Cd2 N2 180.0 . 3_656 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.136(5) . ?
C1 Fe 1.940(4) . ?
C2 N2 1.140(5) . ?
C2 Fe 1.940(5) . ?
C3 N3 1.132(5) . ?
C3 Fe 1.943(4) . ?
C4 N4 1.131(5) . ?
C4 Fe 1.936(5) . ?
C5 N5 1.138(5) . ?
C5 Fe 1.953(5) . ?
C11 C12 1.353(7) . ?
C11 N11 1.379(6) . ?
C12 N12 1.359(6) . ?
C13 N11 1.333(6) . ?
C13 N12 1.338(6) . ?
C14 N12 1.473(6) . ?
C21 N21 1.341(6) . ?
C21 C22 1.345(7) . ?
C22 N22 1.332(6) . ?
C23 N21 1.306(6) . ?
C23 N22 1.331(6) . ?
C24 N22 1.449(6) . ?
N O 1.107(5) . ?
N Fe 1.663(4) . ?
N1 Cd1 2.349(4) . ?
N2 Cd2 2.375(4) . ?
N3 Cd1 2.409(4) 2_646 ?
N4 Cd2 2.349(4) 2_656 ?
N11 Cd1 2.284(4) . ?
N21 Cd2 2.269(4) . ?
Cd1 N11 2.285(4) 3_666 ?
Cd1 N1 2.349(4) 3_666 ?
Cd1 N3 2.409(4) 2_656 ?
Cd1 N3 2.409(4) 4_565 ?
Cd2 N21 2.269(4) 3_656 ?
Cd2 N4 2.349(4) 4_565 ?
Cd2 N4 2.349(4) 2_646 ?
Cd2 N2 2.375(4) 3_656 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C24 H24C N5 0.96 2.69 3.595(7) 157.7 4_565
