Soma-Iwamoto-type SCO complex Fe(quinazoline)<sub>2</sub>[Au(CN)<sub>2</sub>]<sub>2</sub> using the quinazoline-type ligand.
Kitase, Kosuke; Akahoshi, Daisuke; Kitazawa, Takafumi; Dalton transactions (Cambridge, England : 2003) 53 (2024) 9248–9251; doi:10.1039/d4dt00458b

data_7716010
_publ_section_title
;
 Soma-Iwamoto-type SCO complex
 Fe(quinazoline)<sub>2</sub>[Au(CN)<sub>2</sub>]<sub>2</sub> using the
 quinazoline-type ligand.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9248
_journal_page_last               9251
_journal_paper_doi               10.1039/d4dt00458b
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C20 H12 Au2 Fe N8'
_chemical_formula_weight         814.16
_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
;
2024-02-10 deposited with the CCDC.	2024-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.049(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.698(3)
_cell_length_b                   14.331(4)
_cell_length_c                   14.527(4)
_cell_measurement_reflns_used    1969
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.50
_cell_measurement_theta_min      2.38
_cell_volume                     2221.6(11)
_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      150(2)
_diffrn_detector_area_resol_mean 8.336
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_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  0.0808
_diffrn_reflns_av_unetI/netI     0.1074
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12160
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.220
_diffrn_reflns_theta_min         1.908
_exptl_absorpt_coefficient_mu    13.843
_exptl_absorpt_correction_T_max  0.33
_exptl_absorpt_correction_T_min  0.08
_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    2.434
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1488
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.244
_exptl_crystal_size_mid          0.231
_exptl_crystal_size_min          0.102
_refine_diff_density_max         1.148
_refine_diff_density_min         -1.476
_refine_diff_density_rms         0.326
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         4907
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.1534
_refine_ls_R_factor_gt           0.0542
_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^)+(0.1000P)^2^+0.9008P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1410
_refine_ls_wR_factor_ref         0.1944
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2283
_reflns_number_total             4907
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00458b2.cif
_cod_data_source_block           test_1_a_CCDC3
_cod_depositor_comments
'Adding full bibliography for 7716006--7716010.cif.'
_cod_original_cell_volume        2221.7(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7716010
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.133
_shelx_estimated_absorpt_t_max   0.333
_shelx_res_checksum              63835