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_1569233
_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         'C47 H56 Fe N3 P Se, C H2 Cl2'
_chemical_formula_sum            'C48 H58 Cl2 Fe N3 P Se'
_chemical_formula_weight         913.65
_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     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                104.3400(10)
_cell_angle_beta                 91.1460(10)
_cell_angle_gamma                109.0340(10)
_cell_formula_units_Z            2
_cell_length_a                   9.80500(10)
_cell_length_b                   14.5687(2)
_cell_length_c                   17.0188(2)
_cell_measurement_reflns_used    44426
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.20
_cell_volume                     2213.03(5)
_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_temperature      100
_diffrn_detector                 'HPC area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HyPix 3000HE'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_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    -31.00  54.00   0.50   15.00    --  -14.00  37.00 -60.00  170
  2  \w     23.00  57.00   0.50   15.00    --   14.70  57.00 -60.00   68
  3  \w     31.00  58.00   0.50   15.00    --   14.70  57.00  30.00   54
  4  \w      1.00  28.00   0.50   15.00    --   14.70  57.00  30.00   54
  5  \w     -3.00  86.00   0.50   15.00    --   14.70  27.00  98.00  178
  6  \w     -4.00  22.00   0.50   15.00    --   14.70  77.00 120.00   52
  7  \w    -13.00  12.00   0.50   15.00    --   14.70  77.00  60.00   50
  8  \w    -13.00  25.00   0.50   15.00    --   14.70  77.00   0.00   76
  9  \w     -8.00  22.00   0.50   15.00    --   14.70  80.00 -49.56   60
 10  \w    -42.00  25.00   0.50   15.00    --  -14.00  77.00  30.00  134
 11  \w    -32.00  57.00   0.50   15.00    --  -14.00  27.00  98.00  178
 12  \w    -13.00  25.00   0.50   15.00    --   14.70  77.00-180.00   76
 13  \w    -42.00  25.00   0.50   15.00    --  -14.00  77.00-150.00  134
 14  \w    -42.00  25.00   0.50   15.00    --  -14.00  77.00 -30.00  134
 15  \w    -42.00  24.00   0.50   15.00    --  -14.00  78.00 125.00  132
 16  \w    -59.00   5.00   0.50   15.00    --   14.70 -19.00  90.00  128
 17  \w    -23.00  15.00   0.50   15.00    --  -14.00 -79.00  33.06   76
 18  \w    -22.00  15.00   0.50   15.00    --  -14.00 -80.00 -16.07   74
 19  \w    -22.00  15.00   0.50   15.00    --  -14.00 -80.00 -75.28   74
 20  \w    -23.00  15.00   0.50   15.00    --  -14.00 -79.00-119.11   76
 21  \w    -22.00  15.00   0.50   15.00    --  -14.00 -80.00-165.74   74
 22  \w    -22.00  15.00   0.50   15.00    --  -14.00 -80.00-130.56   74
 23  \w    -22.00  15.00   0.50   15.00    --  -14.00 -80.00-104.02   74
 24  \w    -23.00  38.00   0.50   15.00    --   14.70 -79.00-133.77  122
 25  \w    -27.00  14.00   0.50   15.00    --   14.70 -37.00 -90.00   82
 26  \w    -22.00  15.00   0.50   15.00    --  -14.00 -80.00   2.63   74
 27  \w    -22.00  15.00   0.50   15.00    --  -14.00 -80.00  47.62   74
 28  \w    -25.00  14.00   0.50   15.00    --  -14.00 -77.00 120.00   78
 29  \w    -22.00  15.00   0.50   15.00    --  -14.00 -80.00 140.79   74
 30  \w    -22.00  15.00   0.50   15.00    --  -14.00 -80.00 166.08   74
 31  \w    -22.00  15.00   0.50   15.00    --  -14.00 -80.00 102.68   74
 32  \w    -22.00  15.00   0.50   15.00    --  -14.00 -80.00 129.08   74
 33  \w    -59.00   9.00   0.50   15.00    --  -14.00 -57.00 -30.00  136
 34  \w    -56.00  11.00   0.50   15.00    --   14.70 -27.00 -63.00  134
 35  \w    -53.00  21.00   0.50   15.00    --   14.70 -37.00-180.00  148
 36  \w    -52.00  -8.00   0.50   15.00    --   14.70 -19.00-180.00   88
 37  \w    -58.00  -6.00   0.50   15.00    --   14.70 -19.00-150.00  104
 38  \w    -59.00   5.00   0.50   15.00    --   14.70 -19.00 -30.00  128
 39  \w    -59.00   9.00   0.50   15.00    --  -14.00 -57.00  30.00  136
 40  \w    -59.00   9.00   0.50   15.00    --  -14.00 -57.00 120.00  136
 41  \w    -59.00   5.00   0.50   15.00    --   14.70 -19.00  60.00  128
 42  \w    -82.00   3.00   0.50   15.00    --  -14.00 -37.00  90.00  170
 43  \w    -85.00   3.00   0.50   15.00    --  -14.00 -27.00 -63.00  176
 44  \w    -82.00   3.00   0.50   15.00    --  -14.00 -37.00-150.00  170
;
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  Synergy-i
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0740721000
_diffrn_orient_matrix_UB_12      0.0276370000
_diffrn_orient_matrix_UB_13      0.0144429000
_diffrn_orient_matrix_UB_21      0.0100057000
_diffrn_orient_matrix_UB_22      -0.0445536000
_diffrn_orient_matrix_UB_23      0.0045554000
_diffrn_orient_matrix_UB_31      0.0184669000
_diffrn_orient_matrix_UB_32      -0.0105131000
_diffrn_orient_matrix_UB_33      -0.0405444000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            84205
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.211
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.357
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            'light red'
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         10089
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0361
_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^)+(0.0289P)^2^+1.8431P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0838
_reflns_number_gt                8391
_reflns_number_total             10089
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc01094e2.cif
_cod_data_source_block           9709_1-Se-Ph
_cod_depositor_comments
'Adding full bibliography for 1569232--1569239.cif.'
_cod_database_code               1569233
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              97762
_shelx_hkl_checksum              11995
_olex2_submission_special_instructions 'No special instructions were received'