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#$Date: 2024-03-04 22:25:31 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290214 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/50/7715067.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_7715067
loop_
_publ_author_name
'Sirenko, Valerii Y.'
'Kucheriv, Olesia I.'
'Shova, Sergiu'
'Shylin, Sergii I.'
'Ksenofontov, Vadim'
'Fritsky, Igor O.'
'Tremel, Wolfgang'
'Gural'skiy, Il'ya A.'
_publ_section_title
;
 Nature of cyanoargentate bridges defining spin crossover in new 2D
 Hofmann clathrate analogues.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4251
_journal_page_last               4259
_journal_paper_doi               10.1039/d3dt04372j
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C17 H16 Ag3 Fe N9'
_chemical_formula_sum            'C17 H16 Ag3 Fe N9'
_chemical_formula_weight         725.85
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-11-29
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-12-20 deposited with the CCDC.	2024-01-31 downloaded from the CCDC.
;
_cell_angle_alpha                102.679(2)
_cell_angle_beta                 98.698(2)
_cell_angle_gamma                98.525(2)
_cell_formula_units_Z            1
_cell_length_a                   7.4219(8)
_cell_length_b                   8.2617(10)
_cell_length_c                   9.2067(11)
_cell_measurement_reflns_used    3677
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.006
_cell_measurement_theta_min      2.309
_cell_volume                     534.71(11)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1395
_diffrn_reflns_av_unetI/netI     0.1047
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5361
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.038
_diffrn_reflns_theta_min         2.310
_exptl_absorpt_coefficient_mu    3.395
_exptl_absorpt_correction_T_max  0.4904
_exptl_absorpt_correction_T_min  0.4819
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
'Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3 for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959) p.302; Table 5.3.6 B for muR in the range 2.6-10.0. The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975) A31,146-148) is used with some modification.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.254
_exptl_crystal_description       block
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.19
_exptl_crystal_size_rad          0.14
_refine_diff_density_max         1.840
_refine_diff_density_min         -1.576
_refine_diff_density_rms         0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         2567
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0358P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.0975
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2336
_reflns_number_total             2567
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt04372j2.cif
_cod_data_source_block           ig_925_0m
_cod_depositor_comments
'Adding full bibliography for 7715067--7715070.cif.'
_cod_database_code               7715067
_shelx_shelxl_version_number     2018/3
_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_max   0.565
_shelx_estimated_absorpt_t_min   0.383
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H) groups
2. Shared sites
{C3, N3}
3. Uiso/Uaniso restraints and constraints
Uanis(C3) = Uanis(N3)
4. Others
 Fixed Sof: C3(0.5) N3(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
5.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C4(H4), C6(H6)
5.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Ag2 Ag 0.13189(4) -0.16994(3) -0.30574(3) 0.02058(12) Uani 1 1 d . . . . .
Fe1 Fe 0.500000 -0.500000 0.000000 0.00995(16) Uani 1 2 d S . P . .
N1 N 0.3064(4) -0.6998(3) -0.0346(3) 0.0143(5) Uani 1 1 d . . . . .
N2 N 0.3295(4) -0.3844(3) -0.1026(3) 0.0146(6) Uani 1 1 d . . . . .
N4 N 0.4186(4) -0.4113(3) 0.1934(4) 0.0139(5) Uani 1 1 d . . . . .
C2 C 0.2404(5) -0.3082(4) -0.1630(4) 0.0173(7) Uani 1 1 d . . . . .
N5 N 0.2911(4) -0.3194(4) 0.4643(4) 0.0188(6) Uani 1 1 d . . . . .
C3 C 0.0246(5) -0.0340(4) -0.4552(4) 0.0227(7) Uani 0.5 1 d . . P A 5
C5 C 0.4721(5) -0.3068(4) 0.4642(4) 0.0150(6) Uani 1 1 d . . . . .
C7 C 0.2359(5) -0.4206(4) 0.1971(4) 0.0175(7) Uani 1 1 d . . . . .
H7 H 0.147485 -0.459823 0.105071 0.021 Uiso 1 1 calc R U . . .
C4 C 0.5359(5) -0.3511(4) 0.3280(4) 0.0151(6) Uani 1 1 d . . . . .
H4 H 0.665761 -0.338446 0.330604 0.018 Uiso 1 1 calc R U . . .
C1 C 0.1938(5) -0.8098(4) -0.0337(4) 0.0178(7) Uani 1 1 d . . . . .
C6 C 0.1755(5) -0.3741(4) 0.3327(4) 0.0207(7) Uani 1 1 d . . . . .
H6 H 0.046176 -0.381769 0.330796 0.025 Uiso 1 1 calc R U . . .
C8 C 0.6037(5) -0.2405(4) 0.6153(4) 0.0187(7) Uani 1 1 d . . . . .
H8A H 0.729579 -0.259363 0.602415 0.022 Uiso 1 1 calc R U . . .
H8B H 0.563287 -0.304279 0.687707 0.022 Uiso 1 1 calc R U . . .
C9 C 0.6112(6) -0.0527(4) 0.6804(4) 0.0225(8) Uani 1 1 d . . . . .
H9A H 0.651670 0.010978 0.609242 0.027 Uiso 1 1 calc R U . . .
H9B H 0.699164 -0.014323 0.777309 0.027 Uiso 1 1 calc R U . . .
H9C H 0.487649 -0.033976 0.696658 0.027 Uiso 1 1 calc R U . . .
N3 N 0.0246(5) -0.0340(4) -0.4552(4) 0.0227(7) Uani 0.5 1 d . . P A 6
Ag1 Ag 0.000000 -1.000000 0.000000 0.02130(13) 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'
Ag Ag -0.8971 1.1015 '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'
N N 0.0061 0.0033 '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
C2 Ag2 C3 178.44(14) . . ?
C2 Ag2 N3 178.44(14) . . ?
C2 Ag2 Ag1 80.26(10) . 1_565 ?
C3 Ag2 Ag1 101.29(10) . 1_565 ?
N3 Ag2 Ag1 101.29(10) . 1_565 ?
N1 Fe1 N1 180.0 . 2_645 ?
N1 Fe1 N4 92.26(11) 2_645 . ?
N1 Fe1 N4 87.74(11) . . ?
N1 Fe1 N4 92.26(11) . 2_645 ?
N1 Fe1 N4 87.74(11) 2_645 2_645 ?
N2 Fe1 N1 88.41(11) . 2_645 ?
N2 Fe1 N1 88.41(11) 2_645 . ?
N2 Fe1 N1 91.59(11) 2_645 2_645 ?
N2 Fe1 N1 91.59(11) . . ?
N2 Fe1 N2 180.00(13) . 2_645 ?
N2 Fe1 N4 89.43(12) 2_645 2_645 ?
N2 Fe1 N4 90.57(12) . 2_645 ?
N2 Fe1 N4 90.57(12) 2_645 . ?
N2 Fe1 N4 89.43(12) . . ?
N4 Fe1 N4 180.0 2_645 . ?
C1 N1 Fe1 170.5(3) . . ?
C2 N2 Fe1 175.0(3) . . ?
C7 N4 Fe1 120.3(2) . . ?
C4 N4 Fe1 123.5(3) . . ?
C4 N4 C7 116.0(3) . . ?
N2 C2 Ag2 165.2(3) . . ?
C6 N5 C5 117.9(3) . . ?
C3 C3 Ag2 174.1(5) 2_554 . ?
N5 C5 C4 120.6(3) . . ?
N5 C5 C8 117.5(3) . . ?
C4 C5 C8 121.9(3) . . ?
N4 C7 H7 119.4 . . ?
N4 C7 C6 121.2(3) . . ?
C6 C7 H7 119.4 . . ?
N4 C4 C5 121.9(3) . . ?
N4 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
N1 C1 Ag1 172.1(3) . . ?
N5 C6 C7 122.4(3) . . ?
N5 C6 H6 118.8 . . ?
C7 C6 H6 118.8 . . ?
C5 C8 H8A 109.2 . . ?
C5 C8 H8B 109.2 . . ?
C5 C8 C9 112.0(3) . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Ag2 Ag1 Ag2 180.0 1_545 2_545 ?
C1 Ag1 Ag2 104.56(10) 2_535 1_545 ?
C1 Ag1 Ag2 104.56(10) . 2_545 ?
C1 Ag1 Ag2 75.44(10) 2_535 2_545 ?
C1 Ag1 Ag2 75.44(10) . 1_545 ?
C1 Ag1 C1 180.0 . 2_535 ?
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
Ag2 C2 2.072(3) . ?
Ag2 C3 2.098(3) . ?
Ag2 N3 2.098(3) . ?
Ag2 Ag1 3.2185(4) 1_565 ?
Fe1 N1 1.954(3) . ?
Fe1 N1 1.954(3) 2_645 ?
Fe1 N2 1.949(3) . ?
Fe1 N2 1.949(3) 2_645 ?
Fe1 N4 1.989(3) . ?
Fe1 N4 1.989(3) 2_645 ?
N1 C1 1.142(4) . ?
N2 C2 1.145(5) . ?
N4 C7 1.353(5) . ?
N4 C4 1.348(4) . ?
N5 C5 1.332(5) . ?
N5 C6 1.319(4) . ?
C3 C3 1.142(7) 2_554 ?
C5 C4 1.400(5) . ?
C5 C8 1.512(4) . ?
C7 H7 0.9500 . ?
C7 C6 1.384(5) . ?
C4 H4 0.9500 . ?
C1 Ag1 2.077(3) . ?
C6 H6 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.526(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N4 C7 C6 174.0(2) . . . . ?
Fe1 N4 C4 C5 -172.9(2) . . . . ?
N4 C7 C6 N5 -0.3(5) . . . . ?
N5 C5 C4 N4 -1.5(5) . . . . ?
N5 C5 C8 C9 -70.4(4) . . . . ?
C5 N5 C6 C7 1.1(5) . . . . ?
C7 N4 C4 C5 2.3(4) . . . . ?
C4 N4 C7 C6 -1.4(5) . . . . ?
C4 C5 C8 C9 108.5(4) . . . . ?
C6 N5 C5 C4 -0.2(5) . . . . ?
C6 N5 C5 C8 178.7(3) . . . . ?
C8 C5 C4 N4 179.6(3) . . . . ?
