Nature of cyanoargentate bridges defining spin crossover in new 2D Hofmann clathrate analogues.
Sirenko, Valerii Y.; Kucheriv, Olesia I.; Shova, Sergiu; Shylin, Sergii I.; Ksenofontov, Vadim; Fritsky, Igor O.; Tremel, Wolfgang; Gural'skiy, Il'ya A.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 4251–4259; doi:10.1039/d3dt04372j

data_7715067
_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/[\s^2^(Fo^2^)+(0.0358P)^2^] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_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)
;
_shelx_res_checksum              16599
_olex2_submission_special_instructions 'No special instructions were received'