Isostructural bridging diferrous chalcogenide cores [Fe<sup>II</sup>(μ-E)Fe<sup>II</sup>] (E = O, S, Se, Te) with decreasing antiferromagnetic coupling down the chalcogenide series.
Zars, Ethan; Gravogl, Lisa; Gau, Michael R.; Carroll, Patrick J.; Meyer, Karsten; Mindiola, Daniel J.; Chemical science 14 (2023) 6770–6779; doi:10.1039/d3sc01094e

data_1569234
_publ_section_title
;
 Isostructural bridging diferrous chalcogenide cores
 [Fe<sup>II</sup>(&#x3bc;-E)Fe<sup>II</sup>] (E = O, S, Se, Te) with
 decreasing antiferromagnetic coupling down the chalcogenide series.
;
_journal_issue                   24
_journal_name_full               'Chemical science'
_journal_page_first              6770
_journal_page_last               6779
_journal_paper_doi               10.1039/d3sc01094e
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C41 H68 Fe N3 P Te'
_chemical_formula_sum            'C41 H68 Fe N3 P Te'
_chemical_formula_weight         817.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-02-15
_audit_creation_method
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_audit_update_record
;
2023-02-16 deposited with the CCDC.	2023-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.7035(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.26323(12)
_cell_length_b                   24.3533(2)
_cell_length_c                   16.73625(17)
_cell_measurement_reflns_used    36895
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.4820
_cell_measurement_theta_min      4.2940
_cell_volume                     4145.36(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'HPC area detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix 3000HE'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -14.00  98.00   0.50   15.00    --   20.19  30.00   0.00  224
  2  \w    -11.00  48.00   0.50   15.00    --   20.19  61.00  90.00  118
  3  \w    -11.00  48.00   0.50   15.00    --   20.19  61.00 150.00  118
  4  \w    -14.00  98.00   0.50   15.00    --   20.19  30.00 120.00  224
  5  \w    -11.00  48.00   0.50   15.00    --   20.19  61.00   0.00  118
  6  \w    -15.00  22.00   0.50   15.00    --   20.19  80.00-107.72   74
  7  \w    -11.00  48.00   0.50   15.00    --   20.19  61.00-150.00  118
  8  \w    -51.00  48.00   0.50   15.00    --  -19.56  61.00-120.00  198
  9  \w    -15.00  23.00   0.50   15.00    --   20.19  79.00  68.81   76
 10  \w    -51.00  42.00   0.50   15.00    --  -19.56  64.00 122.81  186
 11  \w    -54.00  29.00   0.50   15.00    --   20.19 -45.00  60.00  166
 12  \w    -22.00  16.00   0.50   15.00    --  -19.56 -80.00  72.73   76
 13  \w    -23.00  15.00   0.50   15.00    --  -19.56 -79.00   0.41   76
 14  \w    -22.00  16.00   0.50   15.00    --  -19.56 -80.00 -30.07   76
 15  \w    -22.00  16.00   0.50   15.00    --  -19.56 -80.00  39.09   76
 16  \w    -22.00  16.00   0.50   15.00    --  -19.56 -80.00  59.97   76
 17  \w    -22.00  55.00   0.50   15.00    --   20.19 -80.00 119.73  154
 18  \w    -24.00  15.00   0.50   15.00    --  -19.56 -78.00 178.90   78
 19  \w    -23.00  55.00   0.50   15.00    --   20.19 -79.00 173.02  156
 20  \w    -22.00  55.00   0.50   15.00    --   20.19 -80.00  20.71  154
 21  \w    -22.00  16.00   0.50   15.00    --  -19.56 -80.00-104.52   76
 22  \w    -22.00  16.00   0.50   15.00    --  -19.56 -80.00-164.90   76
 23  \w    -22.00  55.00   0.50   15.00    --   20.19 -80.00-137.30  154
 24  \w    -22.00  55.00   0.50   15.00    --   20.19 -80.00 -37.45  154
 25  \w    -23.00  55.00   0.50   15.00    --   20.19 -79.00 -56.18  156
 26  \w    -22.00  55.00   0.50   15.00    --   20.19 -80.00 -70.47  154
 27  \w    -22.00  55.00   0.50   15.00    --   20.19 -80.00 -10.71  154
 28  \w    -22.00  55.00   0.50   15.00    --   20.19 -80.00 -79.57  154
 29  \w    -25.00  55.00   0.50   15.00    --   20.19 -77.00-120.00  160
 30  \w    -63.00   3.00   0.50   15.00    --   20.19 -15.00 -60.00  132
 31  \w    -57.00  14.00   0.50   15.00    --   20.19 -30.00 -90.00  142
 32  \w    -57.00  14.00   0.50   15.00    --   20.19 -30.00-150.00  142
 33  \w    -57.00  14.00   0.50   15.00    --   20.19 -30.00-180.00  142
 34  \w    -63.00   3.00   0.50   15.00    --   20.19 -15.00-150.00  132
 35  \w    -63.00   3.00   0.50   15.00    --   20.19 -15.00 -30.00  132
 36  \w    -63.00   3.00   0.50   15.00    --   20.19 -15.00   0.00  132
 37  \w    -63.00   3.00   0.50   15.00    --   20.19 -15.00  60.00  132
 38  \w    -22.00  55.00   0.50   15.00    --   20.19 -80.00 128.81  154
 39  \w    -22.00  55.00   0.50   15.00    --   20.19 -80.00 163.14  154
 40  \w    -57.00  14.00   0.50   15.00    --   20.19 -30.00 150.00  142
 41  \w    -63.00   3.00   0.50   15.00    --   20.19 -15.00  90.00  132
 42  \w    -94.00   9.00   0.50   15.00    --  -19.56 -45.00 150.00  206
 43  \w    -94.00 -30.00   0.50   15.00    --  -19.56 -45.00-150.00  128
;
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-i'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0601565000
_diffrn_orient_matrix_UB_12      0.0125847000
_diffrn_orient_matrix_UB_13      0.0161371000
_diffrn_orient_matrix_UB_21      0.0238475000
_diffrn_orient_matrix_UB_22      -0.0256685000
_diffrn_orient_matrix_UB_23      0.0157827000
_diffrn_orient_matrix_UB_31      0.0260437000
_diffrn_orient_matrix_UB_32      -0.0055686000
_diffrn_orient_matrix_UB_33      -0.0363187000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.060
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            157907
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.638
_diffrn_reflns_theta_min         2.075
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.122
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_description       prism
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.661
_refine_diff_density_min         -1.373
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         16897
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0865P)^2^+4.3824P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1401
_refine_ls_wR_factor_ref         0.1501
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13750
_reflns_number_total             16897
_reflns_threshold_expression     'I > 2\s(I)'
_twin_special_details
;
Component 2 rotated by 1.1642\% 
around [-0.55 0.03 -0.83] (reciprocal) or [-0.87 0.01 -0.50] (direct)
;
_cod_data_source_file            d3sc01094e2.cif
_cod_data_source_block           9698_1-Te-tbu
_cod_depositor_comments
'Adding full bibliography for 1569232--1569239.cif.'
_cod_original_cell_volume        4145.37(7)
_cod_database_code               1569234
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.859
_shelx_estimated_absorpt_t_min   0.767
_shelx_res_checksum              40390
_shelx_hkl_checksum              99834
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.268
_oxdiff_exptl_absorpt_empirical_full_min 0.752
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2