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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/7/71/60/7716008.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_7716008
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 H16 Au2 Fe N8 O2'
_chemical_formula_weight         850.19
_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   mixed
_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                80.236(4)
_cell_angle_beta                 76.919(3)
_cell_angle_gamma                79.867(3)
_cell_formula_units_Z            1
_cell_length_a                   7.2983(11)
_cell_length_b                   7.7651(12)
_cell_length_c                   10.7931(17)
_cell_measurement_reflns_used    4551
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.42
_cell_measurement_theta_min      3.11
_cell_volume                     581.11(16)
_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      90(2)
_diffrn_detector_area_resol_mean 8.336
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.983
_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_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2616
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.570
_diffrn_reflns_theta_min         1.955
_exptl_absorpt_coefficient_mu    13.242
_exptl_absorpt_correction_T_max  0.32
_exptl_absorpt_correction_T_min  0.21
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.429
_exptl_crystal_description       block
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_refine_diff_density_max         2.216
_refine_diff_density_min         -2.607
_refine_diff_density_rms         0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.809
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2616
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.809
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0315
_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+0.2943P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0894
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2509
_reflns_number_total             2616
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00458b2.cif
_cod_data_source_block           test_1_a_CCDC1
_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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7716006--7716010.cif.
;
_cod_database_code               7716008
_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   0.119
_shelx_estimated_absorpt_t_max   0.324
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Au1 Au 0.29417(2) -0.07481(2) -0.42157(2) 0.01195(10) Uani 1 1 d . . . . .
Fe1 Fe 0.500000 0.000000 0.000000 0.0112(2) Uani 1 2 d S . P . .
N1 N 0.4138(8) -0.0116(7) -0.1736(5) 0.0151(10) Uani 1 1 d . . . . .
N2 N 0.1832(8) -0.1635(9) -0.6657(6) 0.0229(12) Uani 1 1 d . . . . .
N3 N 0.2323(7) 0.1828(6) 0.0655(5) 0.0128(9) Uani 1 1 d . . . . .
N4 N -0.0890(7) 0.2862(6) 0.0415(4) 0.0123(9) Uani 1 1 d . . . . .
C1 C 0.3685(8) -0.0318(8) -0.2657(6) 0.0126(11) Uani 1 1 d . . . . .
C2 C 0.2183(9) -0.1285(9) -0.5739(6) 0.0166(12) Uani 1 1 d . . . . .
C6 C -0.1188(7) 0.3780(7) 0.1438(5) 0.0116(10) Uani 1 1 d . . . . .
C10 C -0.0009(9) 0.4762(8) 0.3116(6) 0.0189(12) Uani 1 1 d . . . . .
H10 H 0.097826 0.475850 0.355915 0.023 Uiso 1 1 calc R U . . .
C7 C -0.2971(8) 0.4768(8) 0.1844(6) 0.0168(11) Uani 1 1 d . . . . .
H7 H -0.398388 0.478748 0.141994 0.020 Uiso 1 1 calc R U . . .
C3 C 0.0790(8) 0.1977(8) 0.0080(5) 0.0144(11) Uani 1 1 d . . . . .
H3 H 0.098002 0.136682 -0.064063 0.017 Uiso 1 1 calc R U . . .
C9 C -0.1738(11) 0.5720(9) 0.3467(6) 0.0253(14) Uani 1 1 d . . . . .
H9 H -0.193728 0.641570 0.414223 0.030 Uiso 1 1 calc R U . . .
C8 C -0.3240(9) 0.5707(8) 0.2858(6) 0.0199(12) Uani 1 1 d . . . . .
H8 H -0.445114 0.635210 0.314815 0.024 Uiso 1 1 calc R U . . .
O1 O 0.3536(6) -0.2155(5) 0.0866(4) 0.0135(8) Uani 1 1 d D . . . .
H1A H 0.290(9) -0.191(10) 0.159(4) 0.020 Uiso 1 1 d D U . . .
H1B H 0.302(10) -0.240(10) 0.029(6) 0.020 Uiso 1 1 d D U . . .
C5 C 0.0315(8) 0.3764(7) 0.2081(5) 0.0139(11) Uani 1 1 d . . . . .
C4 C 0.2032(9) 0.2720(8) 0.1643(6) 0.0177(12) Uani 1 1 d . . . . .
H4 H 0.304544 0.264672 0.207697 0.021 Uiso 1 1 calc R U . . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Au Au -2.0133 8.8022 '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 Au1 C2 177.5(2) . . ?
O1 Fe1 O1 180.0 . 2_655 ?
O1 Fe1 N1 91.41(18) . 2_655 ?
O1 Fe1 N1 88.59(18) 2_655 2_655 ?
O1 Fe1 N1 88.59(18) . . ?
O1 Fe1 N1 91.41(18) 2_655 . ?
N1 Fe1 N1 180.0 2_655 . ?
O1 Fe1 N3 91.48(16) . 2_655 ?
O1 Fe1 N3 88.52(16) 2_655 2_655 ?
N1 Fe1 N3 90.99(19) 2_655 2_655 ?
N1 Fe1 N3 89.01(19) . 2_655 ?
O1 Fe1 N3 88.52(16) . . ?
O1 Fe1 N3 91.48(16) 2_655 . ?
N1 Fe1 N3 89.01(19) 2_655 . ?
N1 Fe1 N3 90.99(19) . . ?
N3 Fe1 N3 180.0 2_655 . ?
C1 N1 Fe1 174.7(5) . . ?
C4 N3 C3 115.2(5) . . ?
C4 N3 Fe1 124.6(4) . . ?
C3 N3 Fe1 120.1(4) . . ?
C3 N4 C6 117.5(5) . . ?
N1 C1 Au1 178.1(6) . . ?
N2 C2 Au1 176.6(6) . . ?
N4 C6 C7 120.3(5) . . ?
N4 C6 C5 120.2(5) . . ?
C7 C6 C5 119.6(5) . . ?
C9 C10 C5 119.4(6) . . ?
C9 C10 H10 120.3 . . ?
C5 C10 H10 120.3 . . ?
C8 C7 C6 119.6(6) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
N4 C3 N3 127.2(5) . . ?
N4 C3 H3 116.4 . . ?
N3 C3 H3 116.4 . . ?
C10 C9 C8 121.6(6) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C7 C8 C9 120.5(6) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
Fe1 O1 H1A 107(5) . . ?
Fe1 O1 H1B 106(5) . . ?
H1A O1 H1B 122(7) . . ?
C4 C5 C10 124.4(5) . . ?
C4 C5 C6 116.4(5) . . ?
C10 C5 C6 119.3(5) . . ?
N3 C4 C5 123.6(5) . . ?
N3 C4 H4 118.2 . . ?
C5 C4 H4 118.2 . . ?
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
Au1 C1 1.976(6) . ?
Au1 C2 1.977(7) . ?
Fe1 O1 2.112(4) . ?
Fe1 O1 2.112(4) 2_655 ?
Fe1 N1 2.127(6) 2_655 ?
Fe1 N1 2.127(6) . ?
Fe1 N3 2.252(5) 2_655 ?
Fe1 N3 2.252(5) . ?
N1 C1 1.158(9) . ?
N2 C2 1.163(9) . ?
N3 C4 1.326(8) . ?
N3 C3 1.376(8) . ?
N4 C3 1.302(8) . ?
N4 C6 1.370(7) . ?
C6 C7 1.407(8) . ?
C6 C5 1.422(7) . ?
C10 C9 1.356(9) . ?
C10 C5 1.419(8) . ?
C10 H10 0.9500 . ?
C7 C8 1.376(9) . ?
C7 H7 0.9500 . ?
C3 H3 0.9500 . ?
C9 C8 1.401(10) . ?
C9 H9 0.9500 . ?
C8 H8 0.9500 . ?
O1 H1A 0.85(2) . ?
O1 H1B 0.85(2) . ?
C5 C4 1.398(8) . ?
C4 H4 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1A N2 0.85(2) 1.91(3) 2.746(7) 169(7) 1_556 yes
O1 H1B N4 0.85(2) 1.99(4) 2.789(6) 155(8) 2 yes
