Guest-triggered "Soma-Iwamoto-type" penetration complex {Fe(4-methoxypyrimidine)<sub>2</sub>[M(CN)<sub>2</sub>]<sub>2</sub>}·Guest (M = Ag, Au).
Kitase, Kosuke; Akahoshi, Daisuke; Kitazawa, Takafumi; Dalton transactions (Cambridge, England : 2003) 52 (2023) 2571–2579; doi:10.1039/d2dt03716e

data_7712462
_publ_section_title
;
 Guest-triggered "Soma-Iwamoto-type" penetration complex
 {Fe(4-methoxypyrimidine)<sub>2</sub>[M(CN)<sub>2</sub>]<sub>2</sub>}&#xb7;Guest
 (M = Ag, Au).
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2571
_journal_page_last               2579
_journal_paper_doi               10.1039/d2dt03716e
_journal_volume                  52
_journal_year                    2023
_chemical_formula_sum            'C31 H28 Au4 Fe2 N17 O5'
_chemical_formula_weight         1618.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2022-07-20 deposited with the CCDC.	2023-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.172(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.654(7)
_cell_length_b                   10.772(3)
_cell_length_c                   13.756(3)
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.50
_cell_volume                     4245.9(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13759
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.203
_diffrn_reflns_theta_min         1.421
_exptl_absorpt_coefficient_mu    14.493
_exptl_absorpt_correction_T_max  0.18
_exptl_absorpt_correction_T_min  0.09
_exptl_absorpt_correction_type   'Numerical Mu From Formula'
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.531
_exptl_crystal_description       block
_exptl_crystal_F_000             2964
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         6.074
_refine_diff_density_min         -4.791
_refine_diff_density_rms         0.360
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         5162
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0832P)^2^+75.5837P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1370
_refine_ls_wR_factor_ref         0.1380
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5011
_reflns_number_total             5162
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03716e2.cif
_cod_data_source_block           test_1_a_CCDC5
_cod_original_cell_volume        4246.1(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7712462
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.135
_shelx_estimated_absorpt_t_max   0.180
_shelx_res_checksum              35992