Chalcogen-atom abstraction reactions of a Di-iron imidophosphorane complex.
Aguirre Quintana, Luis M.; Yang, Yan; Ramanathan, Arun; Jiang, Ningxin; Bacsa, John; Maron, Laurent; La Pierre, Henry S.; Chemical communications (Cambridge, England) 57 (2021) 6664–6667; doi:10.1039/d1cc02195h

data_7128456
_publ_section_title
;
 Chalcogen-atom abstraction reactions of a Di-iron imidophosphorane
 complex.
;
_journal_issue                   54
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6664
_journal_page_last               6667
_journal_paper_doi               10.1039/d1cc02195h
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C60 H120 Fe2 N16 P4 Se2'
_chemical_formula_sum            'C60 H120 Fe2 N16 P4 Se2'
_chemical_formula_weight         1459.21
_chemical_name_systematic        C60H120Fe2N16P4Se2
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-01-07
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.10.28 svn.r5b043f8a for OlexSys, GUI svn.r6176)
;
_audit_update_record
;
2021-04-14 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.714(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.073(3)
_cell_length_b                   9.9415(9)
_cell_length_c                   27.859(2)
_cell_measurement_reflns_used    5556
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.247
_cell_measurement_theta_min      2.264
_cell_volume                     7015.3(11)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1070
_diffrn_reflns_av_unetI/netI     0.0707
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            47790
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.505
_diffrn_reflns_theta_min         1.924
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.592
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1245 before and 0.0791 after correction.
The Ratio of minimum to maximum transmission is 0.7591.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear brownish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_description       needle
_exptl_crystal_F_000             3088
_exptl_crystal_preparation       N.A.
_exptl_crystal_recrystallization_method N.A.
_exptl_crystal_size_max          0.126
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.617
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         8028
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1532
_refine_ls_wR_factor_ref         0.1707
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6020
_reflns_number_total             8028
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc02195h2.cif
_cod_data_source_block           mo_a867_0m
_cod_depositor_comments
'Adding full bibliography for 7128454--7128458.cif.'
_cod_database_code               7128456
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.925
_shelx_estimated_absorpt_t_min   0.825
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C15(H15A,H15B), C10(H10A,H10B), C5(H5A,H5B), C11(H11A,H11B),
 C20(H20A,H20B), C16(H16A,H16B), C2(H2A,H2B), C25(H25A,H25B), C9(H9A,H9B),
 C7(H7A,H7B), C6(H6A,H6B), C17(H17A,H17B), C19(H19A,H19B), C18(H18A,H18B),
 C4(H4A,H4B), C30(H30A,H30B), C29(H29A,H29B), C8(H8A,H8B), C14(H14A,H14B),
 C3(H3A,H3B), C12(H12A,H12B), C26(H26A,H26B), C28(H28A,H28B), C24(H24A,H24B),
 C13(H13A,H13B), C21(H21A,H21B), C23(H23A,H23B), C22(H22A,H22B), C27(H27A,H27B)
;
_shelx_res_checksum              46742
_shelx_hkl_checksum              86636
_olex2_exptl_crystal_mounting_method N.A.
_olex2_submission_original_sample_id C60H120Fe2N16P4Se2
_olex2_submission_special_instructions 'No special instructions were received'