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#$Date: 2024-07-05 19:02:20 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293013 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/60/7716010.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_7716010
loop_
_publ_author_name
'Kitase, Kosuke'
'Akahoshi, Daisuke'
'Kitazawa, Takafumi'
_publ_section_title
;
 Soma-Iwamoto-type SCO complex
 Fe(quinazoline)₂[Au(CN)₂]₂ 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       'φ and ω 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/[σ²(Fo²)+(0.1000P)²+0.9008P] where P=(Fo²+2Fc²)/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 > 2σ(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_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_min   0.133
_shelx_estimated_absorpt_t_max   0.333
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Au1A Au 0.8884(12) 0.2690(4) 0.5050(4) 0.0485(14) Uani 0.53(3) 1 d . . P A 1
Au1B Au 0.9264(11) 0.2609(5) 0.5037(4) 0.0334(14) Uani 0.47(3) 1 d . . P A 2
Au2A Au 0.8326(14) 0.7349(4) 1.0252(4) 0.0487(17) Uani 0.53(3) 1 d . . P A 1
Au2B Au 0.7931(10) 0.7370(6) 1.0271(5) 0.0419(13) Uani 0.47(3) 1 d . . P A 2
C2 C 0.899(2) 0.3351(12) 0.9064(11) 0.067(6) Uani 1 1 d . . . . .
C3 C 0.812(2) 0.6406(12) 0.9274(11) 0.061(5) Uani 1 1 d . . . . .
C4 C 0.824(2) 0.6659(12) 0.6236(11) 0.060(6) Uani 1 1 d . . . . .
N6A N 0.5180(13) 0.4078(10) 0.8571(7) 0.066(6) Uani 0.630(11) 1 d G . P B 1
C8A C 0.6423(12) 0.4348(10) 0.8536(7) 0.047(6) Uani 0.630(11) 1 d G . P B 1
H8A H 0.696406 0.435507 0.908365 0.057 Uiso 0.630(11) 1 calc R U P B 1
N5A N 0.6876(10) 0.4608(10) 0.7700(8) 0.042(5) Uani 0.630(11) 1 d G . P B 1
C5A C 0.6085(11) 0.4598(11) 0.6899(7) 0.052(7) Uani 0.630(11) 1 d G . P B 1
H5A H 0.639447 0.477575 0.632705 0.062 Uiso 0.630(11) 1 calc R U P B 1
C6A C 0.4842(11) 0.4327(9) 0.6933(7) 0.060(10) Uani 0.630(11) 1 d G . P B 1
C7A C 0.4389(11) 0.4067(8) 0.7770(8) 0.062(8) Uani 0.630(11) 1 d G . P B 1
C9A C 0.3146(12) 0.3797(13) 0.7805(12) 0.070(11) Uani 0.630(11) 1 d G . P B 1
H9A H 0.283629 0.361886 0.837601 0.084 Uiso 0.630(11) 1 calc R U P B 1
C10A C 0.2355(12) 0.3786(15) 0.7003(14) 0.106(15) Uani 0.630(11) 1 d G . P B 1
H10A H 0.150476 0.360150 0.702709 0.127 Uiso 0.630(11) 1 calc R U P B 1
C11A C 0.2807(14) 0.4047(17) 0.6167(12) 0.15(2) Uani 0.630(11) 1 d G . P B 1
H11A H 0.226660 0.403953 0.561942 0.177 Uiso 0.630(11) 1 calc R U P B 1
C12A C 0.4051(14) 0.4317(15) 0.6132(8) 0.088(13) Uani 0.630(11) 1 d G . P B 1
H12A H 0.435995 0.449492 0.556064 0.106 Uiso 0.630(11) 1 calc R U P B 1
C1 C 0.9070(17) 0.3610(11) 0.6028(10) 0.049(5) Uani 1 1 d . . . . .
N6B N 0.535(2) 0.4566(18) 0.5888(11) 0.066(6) Uani 0.370(11) 1 d G . P B 2
C8B C 0.655(2) 0.4751(17) 0.6275(14) 0.047(6) Uani 0.370(11) 1 d G . P B 2
H8B H 0.718477 0.495646 0.589495 0.057 Uiso 0.370(11) 1 calc R U P B 2
N5B N 0.683(2) 0.4636(18) 0.7218(14) 0.042(5) Uani 0.370(11) 1 d G . P B 2
C5B C 0.590(2) 0.4336(19) 0.7774(11) 0.052(7) Uani 0.370(11) 1 d G . P B 2
H5B H 0.608655 0.425667 0.841783 0.062 Uiso 0.370(11) 1 calc R U P B 2
C6B C 0.470(2) 0.4151(16) 0.7387(12) 0.060(10) Uani 0.370(11) 1 d G . P B 2
C7B C 0.443(2) 0.4266(16) 0.6444(13) 0.062(8) Uani 0.370(11) 1 d G . P B 2
C9B C 0.323(2) 0.408(2) 0.6057(19) 0.070(11) Uani 0.370(11) 1 d G . P B 2
H9B H 0.303862 0.415995 0.541277 0.084 Uiso 0.370(11) 1 calc R U P B 2
C10B C 0.230(2) 0.378(3) 0.661(2) 0.106(15) Uani 0.370(11) 1 d G . P B 2
H10B H 0.147943 0.365441 0.634858 0.127 Uiso 0.370(11) 1 calc R U P B 2
C11B C 0.257(2) 0.367(3) 0.756(2) 0.15(2) Uani 0.370(11) 1 d G . P B 2
H11B H 0.194030 0.346015 0.793562 0.177 Uiso 0.370(11) 1 calc R U P B 2
C12B C 0.377(3) 0.385(2) 0.7943(17) 0.088(13) Uani 0.370(11) 1 d G . P B 2
H12B H 0.396034 0.377143 0.858688 0.106 Uiso 0.370(11) 1 calc R U P B 2
Fe1 Fe 0.8681(2) 0.50142(13) 0.76617(12) 0.0319(5) Uani 1 1 d . . . . .
N8 N 1.2254(13) 0.5676(8) 0.9062(6) 0.114(7) Uani 1 1 d G U . . .
C16 C 1.1040(12) 0.5387(7) 0.8804(8) 0.095(7) Uani 1 1 d G U . . .
H16 H 1.053210 0.513027 0.925182 0.114 Uiso 1 1 calc R U . . .
N7 N 1.0569(9) 0.5472(7) 0.7892(9) 0.072(5) Uani 1 1 d G U . . .
C13 C 1.1312(10) 0.5847(7) 0.7237(7) 0.095(7) Uani 1 1 d G U . . .
H13 H 1.099011 0.590496 0.661360 0.114 Uiso 1 1 calc R U . . .
C14 C 1.2527(9) 0.6137(6) 0.7495(7) 0.100(7) Uani 1 1 d G U . . .
C15 C 1.2998(10) 0.6051(5) 0.8408(7) 0.123(9) Uani 1 1 d G U . . .
C17 C 1.4212(10) 0.6341(8) 0.8666(11) 0.156(11) Uani 1 1 d G U . . .
H17 H 1.453408 0.628307 0.928955 0.187 Uiso 1 1 calc R U . . .
C18 C 1.4955(10) 0.6716(8) 0.8011(14) 0.148(11) Uani 1 1 d G U . . .
H18 H 1.578533 0.691439 0.818761 0.177 Uiso 1 1 calc R U . . .
C19 C 1.4484(12) 0.6801(9) 0.7099(13) 0.142(10) Uani 1 1 d G U . . .
H19 H 1.499218 0.705779 0.665134 0.170 Uiso 1 1 calc R U . . .
C20 C 1.3270(13) 0.6512(8) 0.6841(9) 0.120(9) Uani 1 1 d G U . . .
H20 H 1.294783 0.656985 0.621700 0.145 Uiso 1 1 calc R U . . .
N1 N 0.9063(14) 0.4144(9) 0.6578(9) 0.050(4) Uani 1 1 d . . . . .
N2 N 0.8959(17) 0.3930(9) 0.8558(8) 0.064(5) Uani 1 1 d . . . . .
N3 N 0.8251(16) 0.5854(9) 0.8696(9) 0.058(4) Uani 1 1 d . . . . .
N4 N 0.8354(15) 0.6082(9) 0.6764(9) 0.054(4) Uani 1 1 d . . . . .
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'
Au Au -2.0133 8.8022 '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
C1 Au1A C2 170.6(11) . 4_565 ?
C1 Au1A Au2A 99.3(7) . 2_746 ?
C2 Au1A Au2A 71.8(7) 4_565 2_746 ?
C2 Au1B C1 165.6(11) 4_565 . ?
C2 Au1B Au2B 85.2(8) 4_565 2_746 ?
C1 Au1B Au2B 109.1(6) . 2_746 ?
C3 Au2A C4 171.0(12) . 4_576 ?
C3 Au2A Au1A 93.7(8) . 2_756 ?
C4 Au2A Au1A 94.7(7) 4_576 2_756 ?
C4 Au2B C3 164.5(10) 4_576 . ?
C4 Au2B Au1B 84.8(6) 4_576 2_756 ?
C3 Au2B Au1B 79.8(7) . 2_756 ?
N2 C2 Au1B 172(2) . 4_566 ?
N2 C2 Au1A 174.7(19) . 4_566 ?
N3 C3 Au2A 167(2) . . ?
N3 C3 Au2B 179.0(19) . . ?
N4 C4 Au2B 176(2) . 4_575 ?
N4 C4 Au2A 170.8(18) . 4_575 ?
C8A N6A C7A 120.0 . . ?
N5A C8A N6A 120.0 . . ?
N5A C8A H8A 120.0 . . ?
N6A C8A H8A 120.0 . . ?
C8A N5A C5A 120.0 . . ?
C8A N5A Fe1 119.6(6) . . ?
C5A N5A Fe1 120.4(6) . . ?
N5A C5A C6A 120.0 . . ?
N5A C5A H5A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C7A C6A C5A 120.0 . . ?
C7A C6A C12A 120.0 . . ?
C5A C6A C12A 120.0 . . ?
C9A C7A C6A 120.0 . . ?
C9A C7A N6A 120.0 . . ?
C6A C7A N6A 120.0 . . ?
C7A C9A C10A 120.0 . . ?
C7A C9A H9A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C11A C10A C9A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C10A C11A C12A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C11A C12A C6A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C6A C12A H12A 120.0 . . ?
N1 C1 Au1A 173.7(18) . . ?
N1 C1 Au1B 174.5(18) . . ?
C8B N6B C7B 120.0 . . ?
N5B C8B N6B 120.0 . . ?
N5B C8B H8B 120.0 . . ?
N6B C8B H8B 120.0 . . ?
C8B N5B C5B 120.0 . . ?
C8B N5B Fe1 113.5(10) . . ?
C5B N5B Fe1 126.5(10) . . ?
C6B C5B N5B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
N5B C5B H5B 120.0 . . ?
C7B C6B C5B 120.0 . . ?
C7B C6B C12B 120.0 . . ?
C5B C6B C12B 120.0 . . ?
C6B C7B C9B 120.0 . . ?
C6B C7B N6B 120.0 . . ?
C9B C7B N6B 120.0 . . ?
C10B C9B C7B 120.0 . . ?
C10B C9B H9B 120.0 . . ?
C7B C9B H9B 120.0 . . ?
C9B C10B C11B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C11B C10B H10B 120.0 . . ?
C12B C11B C10B 120.0 . . ?
C12B C11B H11B 120.0 . . ?
C10B C11B H11B 120.0 . . ?
C11B C12B C6B 120.0 . . ?
C11B C12B H12B 120.0 . . ?
C6B C12B H12B 120.0 . . ?
N3 Fe1 N5A 83.2(6) . . ?
N3 Fe1 N4 89.5(5) . . ?
N5A Fe1 N4 96.5(6) . . ?
N3 Fe1 N2 90.6(5) . . ?
N5A Fe1 N2 81.9(6) . . ?
N4 Fe1 N2 178.4(7) . . ?
N3 Fe1 N1 178.1(6) . . ?
N5A Fe1 N1 95.0(6) . . ?
N4 Fe1 N1 90.0(5) . . ?
N2 Fe1 N1 89.9(5) . . ?
N3 Fe1 N5B 97.0(8) . . ?
N4 Fe1 N5B 83.2(8) . . ?
N2 Fe1 N5B 95.2(8) . . ?
N1 Fe1 N5B 81.1(7) . . ?
N3 Fe1 N7 87.9(6) . . ?
N4 Fe1 N7 89.3(6) . . ?
N2 Fe1 N7 92.3(6) . . ?
N1 Fe1 N7 94.0(5) . . ?
C16 N8 C15 120.0 . . ?
N7 C16 N8 120.0 . . ?
N7 C16 H16 120.0 . . ?
N8 C16 H16 120.0 . . ?
C16 N7 C13 120.0 . . ?
C16 N7 Fe1 113.5(6) . . ?
C13 N7 Fe1 126.5(6) . . ?
N7 C13 C14 120.0 . . ?
N7 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 C20 120.0 . . ?
C13 C14 C20 120.0 . . ?
C14 C15 C17 120.0 . . ?
C14 C15 N8 120.0 . . ?
C17 C15 N8 120.0 . . ?
C18 C17 C15 120.0 . . ?
C18 C17 H17 120.0 . . ?
C15 C17 H17 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C14 120.0 . . ?
C19 C20 H20 120.0 . . ?
C14 C20 H20 120.0 . . ?
C1 N1 Fe1 167.6(15) . . ?
C2 N2 Fe1 173.0(19) . . ?
C3 N3 Fe1 171.9(16) . . ?
C4 N4 Fe1 175.4(15) . . ?
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
Au1A C1 1.938(15) . ?
Au1A C2 2.077(18) 4_565 ?
Au1A Au2A 3.087(8) 2_746 ?
Au1B C2 1.979(18) 4_565 ?
Au1B C1 2.054(16) . ?
Au1B Au2B 3.084(10) 2_746 ?
Au2A C3 1.962(19) . ?
Au2A C4 2.023(18) 4_576 ?
Au2B C4 1.99(2) 4_576 ?
Au2B C3 2.02(2) . ?
C2 N2 1.108(19) . ?
C3 N3 1.17(2) . ?
C4 N4 1.13(2) . ?
N6A C8A 1.3900 . ?
N6A C7A 1.3900 . ?
C8A N5A 1.3900 . ?
C8A H8A 0.9500 . ?
N5A C5A 1.3900 . ?
N5A Fe1 2.022(11) . ?
C5A C6A 1.3900 . ?
C5A H5A 0.9500 . ?
C6A C7A 1.3900 . ?
C6A C12A 1.3900 . ?
C7A C9A 1.3900 . ?
C9A C10A 1.3900 . ?
C9A H9A 0.9500 . ?
C10A C11A 1.3900 . ?
C10A H10A 0.9500 . ?
C11A C12A 1.3900 . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?
C1 N1 1.106(17) . ?
N6B C8B 1.3900 . ?
N6B C7B 1.3900 . ?
C8B N5B 1.3900 . ?
C8B H8B 0.9500 . ?
N5B C5B 1.3900 . ?
N5B Fe1 2.11(2) . ?
C5B C6B 1.3900 . ?
C5B H5B 0.9500 . ?
C6B C7B 1.3900 . ?
C6B C12B 1.3900 . ?
C7B C9B 1.3900 . ?
C9B C10B 1.3900 . ?
C9B H9B 0.9500 . ?
C10B C11B 1.3900 . ?
C10B H10B 0.9500 . ?
C11B C12B 1.3900 . ?
C11B H11B 0.9500 . ?
C12B H12B 0.9500 . ?
Fe1 N3 2.004(14) . ?
Fe1 N4 2.026(14) . ?
Fe1 N2 2.035(13) . ?
Fe1 N1 2.071(13) . ?
Fe1 N7 2.127(10) . ?
N8 C16 1.3900 . ?
N8 C15 1.3900 . ?
C16 N7 1.3900 . ?
C16 H16 0.9500 . ?
N7 C13 1.3900 . ?
C13 C14 1.3900 . ?
C13 H13 0.9500 . ?
C14 C15 1.3900 . ?
C14 C20 1.3900 . ?
C15 C17 1.3900 . ?
C17 C18 1.3900 . ?
C17 H17 0.9500 . ?
C18 C19 1.3900 . ?
C18 H18 0.9500 . ?
C19 C20 1.3900 . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
