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_7712463
_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            'C61 H54 Ag8 Fe4 N34 O9'
_chemical_formula_weight         2493.74
_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
_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                 112.615(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.575(5)
_cell_length_b                   27.881(9)
_cell_length_c                   21.080(9)
_cell_measurement_reflns_used    5111
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      29.39
_cell_measurement_theta_min      2.43
_cell_volume                     8450(5)
_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    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 8.336
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.802
_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_unetI/netI     0.0874
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.802
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20006
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.802
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         31.099
_diffrn_reflns_theta_min         1.276
_exptl_absorpt_coefficient_mu    2.544
_exptl_absorpt_correction_T_max  0.54
_exptl_absorpt_correction_T_min  0.36
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.960
_exptl_crystal_description       Block
_exptl_crystal_F_000             4840
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.280
_refine_diff_density_max         2.545
_refine_diff_density_min         -1.845
_refine_diff_density_rms         0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1059
_refine_ls_number_reflns         20006
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0629
_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^)+(0.1000P)^2^+1.2520P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1609
_refine_ls_wR_factor_ref         0.1905
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15072
_reflns_number_total             20006
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03716e2.cif
_cod_data_source_block           test_1_a_CCDC6
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' 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 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7712463
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.429
_shelx_estimated_absorpt_t_max   0.536
_shelx_res_checksum              43641