#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:02:20 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293013 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/60/7716006.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_7716006
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                81.6096(19)
_cell_angle_beta                 77.6448(18)
_cell_angle_gamma                79.8104(18)
_cell_formula_units_Z            1
_cell_length_a                   7.3203(8)
_cell_length_b                   7.8613(8)
_cell_length_c                   10.8262(12)
_cell_measurement_reflns_used    3069
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.88
_cell_volume                     595.19(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    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.336
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.889
_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     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.889
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3361
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         31.236
_diffrn_reflns_theta_min         1.938
_exptl_absorpt_coefficient_mu    12.929
_exptl_absorpt_correction_T_max  0.39
_exptl_absorpt_correction_T_min  0.19
_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    2.372
_exptl_crystal_description       block
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.943
_refine_diff_density_min         -2.085
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         3361
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0380
_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)+(0.0621P)²+0.2239P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.0994
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2867
_reflns_number_total             3361
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00458b2.cif
_cod_data_source_block           test_1
_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               7716006
_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   0.163
_shelx_estimated_absorpt_t_max   0.389
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
N2 N 0.1893(13) -0.1632(12) -0.1666(7) 0.067(2) Uani 1 1 d . . . . .
Au1 Au 0.29552(4) -0.07728(3) 0.07870(2) 0.03841(10) Uani 1 1 d . . . . .
Fe2 Fe 0.500000 0.000000 0.500000 0.0338(3) Uani 1 2 d S . P . .
N1 N 0.4131(9) -0.0142(8) 0.3266(6) 0.0390(12) Uani 1 1 d . . . . .
C2 C 0.2239(11) -0.1276(11) -0.0768(7) 0.0465(17) Uani 1 1 d . . . . .
C1 C 0.3690(10) -0.0353(9) 0.2364(6) 0.0343(13) Uani 1 1 d . . . . .
O1 O 0.3545(7) -0.2088(7) 0.5843(4) 0.0387(10) Uani 1 1 d D . . . .
H1A H 0.301(12) -0.242(11) 0.533(7) 0.058 Uiso 1 1 d D U . . .
H1B H 0.309(13) -0.210(12) 0.662(3) 0.058 Uiso 1 1 d D U . . .
N4 N -0.0868(8) 0.2851(8) 0.5406(5) 0.0373(12) Uani 1 1 d . . . . .
N3 N 0.2323(8) 0.1836(8) 0.5648(6) 0.0376(12) Uani 1 1 d . . . . .
C5 C -0.1155(10) 0.3781(8) 0.6427(6) 0.0345(13) Uani 1 1 d . . . . .
C3 C 0.0811(10) 0.1982(9) 0.5078(7) 0.0376(14) Uani 1 1 d . . . . .
H3 H 0.099989 0.138860 0.436728 0.045 Uiso 1 1 calc R U . . .
C6 C -0.2937(12) 0.4769(9) 0.6834(8) 0.0478(17) Uani 1 1 d . . . . .
H6 H -0.393641 0.478303 0.642511 0.057 Uiso 1 1 calc R U . . .
C10 C 0.0340(11) 0.3757(9) 0.7057(6) 0.0409(15) Uani 1 1 d . . . . .
C8 C -0.1684(17) 0.5709(11) 0.8461(9) 0.067(3) Uani 1 1 d . . . . .
H8 H -0.187101 0.636984 0.913542 0.081 Uiso 1 1 calc R U . . .
C9 C 0.0031(14) 0.4756(11) 0.8090(8) 0.057(2) Uani 1 1 d . . . . .
H9 H 0.100811 0.475909 0.851549 0.068 Uiso 1 1 calc R U . . .
C11 C 0.2029(11) 0.2736(9) 0.6638(7) 0.0446(17) Uani 1 1 d . . . . .
H11 H 0.301343 0.267369 0.706929 0.054 Uiso 1 1 calc R U . . .
C7 C -0.3166(14) 0.5709(11) 0.7845(9) 0.059(2) Uani 1 1 d . . . . .
H7 H -0.433640 0.635926 0.812252 0.071 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
C2 Au1 C1 178.1(3) . . ?
O1 Fe2 O1 180.0 . 2_656 ?
O1 Fe2 N1 88.8(2) . . ?
O1 Fe2 N1 91.2(2) 2_656 . ?
O1 Fe2 N1 91.2(2) . 2_656 ?
O1 Fe2 N1 88.8(2) 2_656 2_656 ?
N1 Fe2 N1 180.0 . 2_656 ?
O1 Fe2 N3 88.3(2) . . ?
O1 Fe2 N3 91.7(2) 2_656 . ?
N1 Fe2 N3 90.8(2) . . ?
N1 Fe2 N3 89.2(2) 2_656 . ?
O1 Fe2 N3 91.7(2) . 2_656 ?
O1 Fe2 N3 88.3(2) 2_656 2_656 ?
N1 Fe2 N3 89.2(2) . 2_656 ?
N1 Fe2 N3 90.8(2) 2_656 2_656 ?
N3 Fe2 N3 180.0 . 2_656 ?
C1 N1 Fe2 174.7(6) . . ?
N2 C2 Au1 176.7(8) . . ?
N1 C1 Au1 178.8(7) . . ?
C3 N4 C5 116.9(6) . . ?
C11 N3 C3 114.8(6) . . ?
C11 N3 Fe2 124.7(5) . . ?
C3 N3 Fe2 120.3(5) . . ?
N4 C5 C10 119.6(6) . . ?
N4 C5 C6 120.2(6) . . ?
C10 C5 C6 120.2(6) . . ?
N4 C3 N3 127.8(6) . . ?
C7 C6 C5 118.7(8) . . ?
C11 C10 C5 117.6(6) . . ?
C11 C10 C9 123.6(7) . . ?
C5 C10 C9 118.8(7) . . ?
C9 C8 C7 120.8(8) . . ?
C8 C9 C10 120.2(8) . . ?
N3 C11 C10 123.3(7) . . ?
C6 C7 C8 121.3(8) . . ?
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
N2 C2 1.140(10) . ?
Au1 C2 1.977(7) . ?
Au1 C1 1.983(6) . ?
Fe2 O1 2.104(5) . ?
Fe2 O1 2.104(5) 2_656 ?
Fe2 N1 2.130(6) . ?
Fe2 N1 2.130(6) 2_656 ?
Fe2 N3 2.264(6) . ?
Fe2 N3 2.264(6) 2_656 ?
N1 C1 1.134(9) . ?
N4 C3 1.300(9) . ?
N4 C5 1.371(8) . ?
N3 C11 1.328(9) . ?
N3 C3 1.358(8) . ?
C5 C10 1.404(10) . ?
C5 C6 1.413(10) . ?
C6 C7 1.373(12) . ?
C10 C11 1.376(10) . ?
C10 C9 1.416(10) . ?
C8 C9 1.356(13) . ?
C8 C7 1.390(14) . ?
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 N4 0.84(2) 2.00(4) 2.796(7) 158(9) 2_556 yes
O1 H1B N2 0.84(2) 1.93(3) 2.756(9) 168(9) 1_556 yes
C3 H3 N1 0.93 2.53 3.165(10) 125.9 . yes
C11 H11 N1 0.93 2.62 3.180(10) 119.0 2_656 yes
