#------------------------------------------------------------------------------
#$Date: 2022-08-06 13:56:41 +0200 (Sat 06 de Aug de 2022) $
#$Revision: 277127 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/15/7061593.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_7061593
loop_
_publ_author_name
'Matczak, Piotr'
'Kupfer, Stephan'
'Mlostoń, Grzegorz'
'Buday, Philipp'
'Görls, Helmar'
'Weigand, Wolfgang'
_publ_section_title
;
 Metal--ligand bonding in tricarbonyliron(0) complexes bearing
 thiochalcone ligands
;
_journal_issue                   27
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12924
_journal_page_last               12933
_journal_paper_doi               10.1039/D2NJ01315K
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C16 H10 Fe O3 S2'
_chemical_formula_sum            'C16 H10 Fe O3 S2'
_chemical_formula_weight         370.21
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2022-04-29 deposited with the CCDC.	2022-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                105.769(3)
_cell_angle_beta                 99.980(3)
_cell_angle_gamma                99.222(3)
_cell_formula_units_Z            2
_cell_length_a                   6.4288(4)
_cell_length_b                   8.8456(5)
_cell_length_c                   14.0419(9)
_cell_measurement_reflns_used    6988
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.483
_cell_measurement_theta_min      2.452
_cell_volume                     738.50(8)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0750
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6988
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.452
_diffrn_source                   micro-source
_exptl_absorpt_coefficient_mu    1.311
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6271
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.088
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.044
_refine_diff_density_max         2.215
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         3352
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0878
_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)+(0.1126P)²+4.5453P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2155
_refine_ls_wR_factor_ref         0.2348
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2635
_reflns_number_total             3352
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj01315k2.cif
_cod_data_source_block           FO6491_2
_cod_depositor_comments
'Adding full bibliography for 7061593--7061594.cif.'
_cod_database_code               7061593
_shelx_shelxl_version_number     2018/1
_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   0.893
_shelx_estimated_absorpt_t_max   0.945
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
S2 S 0.8005(9) 0.2137(6) 0.5529(4) 0.0468(10) Uani 0.583(7) 1 d D U P A 1
C13 C 0.591(2) 0.1766(16) 0.5988(11) 0.032(3) Uani 0.583(7) 1 d D U P A 1
H13 H 0.588000 0.129606 0.651996 0.038 Uiso 0.583(7) 1 calc R U P A 1
C12 C 0.421(3) 0.2216(18) 0.5512(11) 0.031(2) Uani 0.583(7) 1 d D U P A 1
H12 H 0.280579 0.206574 0.564668 0.037 Uiso 0.583(7) 1 calc R U P A 1
C11 C 0.478(3) 0.292(2) 0.4808(14) 0.038(3) Uani 0.583(7) 1 d D U P A 1
H11 H 0.385321 0.339374 0.443322 0.045 Uiso 0.583(7) 1 calc R U P A 1
C10 C 0.682(3) 0.286(4) 0.4710(17) 0.0200(14) Uani 0.583(7) 1 d D U P A 1
S2A S 0.4245(12) 0.2715(10) 0.4638(6) 0.0468(10) Uani 0.417(7) 1 d D U P A 2
C13A C 0.442(4) 0.210(3) 0.5642(15) 0.032(3) Uani 0.417(7) 1 d D U P A 2
H13A H 0.324062 0.185998 0.594196 0.038 Uiso 0.417(7) 1 calc R U P A 2
C12A C 0.647(3) 0.200(2) 0.5983(16) 0.031(2) Uani 0.417(7) 1 d D U P A 2
H12A H 0.691233 0.165193 0.655526 0.037 Uiso 0.417(7) 1 calc R U P A 2
C11A C 0.783(4) 0.244(4) 0.5418(19) 0.038(3) Uani 0.417(7) 1 d D U P A 2
H11A H 0.934159 0.246646 0.555814 0.045 Uiso 0.417(7) 1 calc R U P A 2
C10A C 0.678(4) 0.282(5) 0.464(2) 0.0200(14) Uani 0.417(7) 1 d D U P A 2
Fe1 Fe 0.76465(14) 0.20163(10) 0.24364(6) 0.0172(3) Uani 1 1 d . . . . .
S1 S 1.0874(2) 0.37952(19) 0.26598(13) 0.0239(4) Uani 1 1 d . . . . .
O1 O 0.7542(9) 0.1006(6) 0.0243(4) 0.0347(12) Uani 1 1 d . . . . .
O2 O 0.3075(8) 0.0483(6) 0.2078(4) 0.0310(11) Uani 1 1 d . . . . .
O3 O 0.9448(8) -0.0450(6) 0.3162(4) 0.0311(11) Uani 1 1 d . . . . .
C1 C 0.5796(10) 0.5849(7) 0.1809(5) 0.0219(12) Uani 1 1 d . . . . .
H1A H 0.481535 0.555848 0.219629 0.026 Uiso 1 1 calc R U . . .
C2 C 0.5245(11) 0.6715(7) 0.1153(5) 0.0255(14) Uani 1 1 d . . . . .
H2A H 0.388417 0.701416 0.109113 0.031 Uiso 1 1 calc R U . . .
C3 C 0.6662(11) 0.7148(7) 0.0587(5) 0.0249(13) Uani 1 1 d . . . . .
H3A H 0.627566 0.773229 0.013203 0.030 Uiso 1 1 calc R U . . .
C4 C 0.8633(11) 0.6725(9) 0.0689(6) 0.0310(15) Uani 1 1 d . . . . .
H4A H 0.961240 0.702270 0.030329 0.037 Uiso 1 1 calc R U . . .
C5 C 0.9212(11) 0.5868(8) 0.1348(6) 0.0302(15) Uani 1 1 d . . . . .
H5A H 1.059235 0.560164 0.141817 0.036 Uiso 1 1 calc R U . . .
C6 C 0.7802(10) 0.5399(7) 0.1902(5) 0.0190(12) Uani 1 1 d . . . . .
C7 C 0.8472(10) 0.4498(7) 0.2632(4) 0.0197(12) Uani 1 1 d . . . . .
C8 C 0.7295(10) 0.4207(7) 0.3349(4) 0.0200(12) Uani 1 1 d . . . . .
H8A H 0.598439 0.456480 0.338027 0.024 Uiso 1 1 calc R U . . .
C9 C 0.8073(11) 0.3376(7) 0.4025(5) 0.0218(13) Uani 1 1 d . . . . .
H9A H 0.946890 0.314539 0.403611 0.026 Uiso 0.583(7) 1 calc R U P A 1
H9B H 0.949497 0.318724 0.406636 0.026 Uiso 0.417(7) 1 calc R U P A 2
C14 C 0.7554(11) 0.1396(7) 0.1087(5) 0.0233(13) Uani 1 1 d . . . . .
C15 C 0.4853(10) 0.1090(8) 0.2231(4) 0.0223(13) Uani 1 1 d . . . . .
C16 C 0.8726(9) 0.0473(7) 0.2868(5) 0.0193(12) 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
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
C10 S2 C13 94.9(8) . . ?
C12 C13 S2 110.8(11) . . ?
C12 C13 H13 124.6 . . ?
S2 C13 H13 124.6 . . ?
C13 C12 C11 110.9(12) . . ?
C13 C12 H12 124.5 . . ?
C11 C12 H12 124.5 . . ?
C10 C11 C12 112.2(13) . . ?
C10 C11 H11 123.9 . . ?
C12 C11 H11 123.9 . . ?
C11 C10 C9 131.4(15) . . ?
C11 C10 S2 110.9(9) . . ?
C9 C10 S2 117.7(12) . . ?
C10A S2A C13A 93.5(11) . . ?
C12A C13A S2A 110.2(14) . . ?
C12A C13A H13A 124.9 . . ?
S2A C13A H13A 124.9 . . ?
C13A C12A C11A 112.7(15) . . ?
C13A C12A H12A 123.7 . . ?
C11A C12A H12A 123.7 . . ?
C10A C11A C12A 111.4(16) . . ?
C10A C11A H11A 124.3 . . ?
C12A C11A H11A 124.3 . . ?
C11A C10A C9 116(2) . . ?
C11A C10A S2A 112.1(12) . . ?
C9 C10A S2A 131.4(17) . . ?
C15 Fe1 C14 92.1(3) . . ?
C15 Fe1 C16 96.2(3) . . ?
C14 Fe1 C16 103.5(3) . . ?
C15 Fe1 C8 93.0(3) . . ?
C14 Fe1 C8 128.6(3) . . ?
C16 Fe1 C8 126.6(2) . . ?
C15 Fe1 C7 118.3(2) . . ?
C14 Fe1 C7 95.1(3) . . ?
C16 Fe1 C7 140.0(3) . . ?
C8 Fe1 C7 39.4(2) . . ?
C15 Fe1 C9 96.5(3) . . ?
C14 Fe1 C9 165.0(3) . . ?
C16 Fe1 C9 87.7(2) . . ?
C8 Fe1 C9 39.0(2) . . ?
C7 Fe1 C9 70.0(2) . . ?
C15 Fe1 S1 164.7(2) . . ?
C14 Fe1 S1 87.8(2) . . ?
C16 Fe1 S1 98.71(19) . . ?
C8 Fe1 S1 75.16(18) . . ?
C7 Fe1 S1 46.50(16) . . ?
C9 Fe1 S1 80.60(18) . . ?
C7 S1 Fe1 60.5(2) . . ?
C2 C1 C6 120.1(6) . . ?
C2 C1 H1A 119.9 . . ?
C6 C1 H1A 119.9 . . ?
C3 C2 C1 120.4(6) . . ?
C3 C2 H2A 119.8 . . ?
C1 C2 H2A 119.8 . . ?
C4 C3 C2 119.3(6) . . ?
C4 C3 H3A 120.3 . . ?
C2 C3 H3A 120.3 . . ?
C3 C4 C5 120.9(6) . . ?
C3 C4 H4A 119.6 . . ?
C5 C4 H4A 119.6 . . ?
C6 C5 C4 120.6(6) . . ?
C6 C5 H5A 119.7 . . ?
C4 C5 H5A 119.7 . . ?
C5 C6 C1 118.7(6) . . ?
C5 C6 C7 120.0(5) . . ?
C1 C6 C7 121.3(5) . . ?
C8 C7 C6 123.7(5) . . ?
C8 C7 S1 115.7(4) . . ?
C6 C7 S1 120.6(4) . . ?
C8 C7 Fe1 69.5(3) . . ?
C6 C7 Fe1 128.9(4) . . ?
S1 C7 Fe1 73.0(2) . . ?
C7 C8 C9 119.9(5) . . ?
C7 C8 Fe1 71.1(3) . . ?
C9 C8 Fe1 73.9(3) . . ?
C7 C8 H8A 120.0 . . ?
C9 C8 H8A 120.0 . . ?
Fe1 C8 H8A 126.9 . . ?
C8 C9 C10A 121.9(12) . . ?
C8 C9 C10 123.1(9) . . ?
C8 C9 Fe1 67.1(3) . . ?
C10A C9 Fe1 120.8(18) . . ?
C10 C9 Fe1 123.6(13) . . ?
C8 C9 H9A 118.4 . . ?
C10 C9 H9A 118.4 . . ?
Fe1 C9 H9A 80.0 . . ?
C8 C9 H9B 119.1 . . ?
C10A C9 H9B 119.1 . . ?
Fe1 C9 H9B 82.7 . . ?
O1 C14 Fe1 178.5(6) . . ?
O2 C15 Fe1 178.4(6) . . ?
O3 C16 Fe1 177.7(6) . . ?
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
S2 C10 1.601(17) . ?
S2 C13 1.614(14) . ?
C13 C12 1.355(13) . ?
C13 H13 0.9500 . ?
C12 C11 1.374(17) . ?
C12 H12 0.9500 . ?
C11 C10 1.345(18) . ?
C11 H11 0.9500 . ?
C10 C9 1.477(14) . ?
S2A C10A 1.62(2) . ?
S2A C13A 1.633(17) . ?
C13A C12A 1.352(15) . ?
C13A H13A 0.9500 . ?
C12A C11A 1.360(19) . ?
C12A H12A 0.9500 . ?
C11A C10A 1.34(2) . ?
C11A H11A 0.9500 . ?
C10A C9 1.422(17) . ?
Fe1 C15 1.789(7) . ?
Fe1 C14 1.811(6) . ?
Fe1 C16 1.822(6) . ?
Fe1 C8 2.083(5) . ?
Fe1 C7 2.104(6) . ?
Fe1 C9 2.173(6) . ?
Fe1 S1 2.3105(18) . ?
S1 C7 1.753(6) . ?
O1 C14 1.139(8) . ?
O2 C15 1.139(8) . ?
O3 C16 1.136(7) . ?
C1 C2 1.385(8) . ?
C1 C6 1.404(8) . ?
C1 H1A 0.9500 . ?
C2 C3 1.383(9) . ?
C2 H2A 0.9500 . ?
C3 C4 1.373(9) . ?
C3 H3A 0.9500 . ?
C4 C5 1.386(9) . ?
C4 H4A 0.9500 . ?
C5 C6 1.378(9) . ?
C5 H5A 0.9500 . ?
C6 C7 1.508(8) . ?
C7 C8 1.413(9) . ?
C8 C9 1.422(8) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C9 H9B 0.9500 . ?
