Reduction-induced hapticity increase in a silacycle-bridged biaryl-based ligand coordinated to an iron center.
Suga, Yuto; Sunada, Yusuke; Dalton transactions (Cambridge, England : 2003) 53 (2024) 862–865; doi:10.1039/d3dt03788f

data_7714484
_publ_section_title
;
 Reduction-induced hapticity increase in a silacycle-bridged biaryl-based
 ligand coordinated to an iron center.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              862
_journal_page_last               865
_journal_paper_doi               10.1039/d3dt03788f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C46 H73 Br Fe P2 Si'
_chemical_formula_sum            'C46 H73 Br Fe P2 Si'
_chemical_formula_weight         851.87
_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     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2023-10-11 deposited with the CCDC.	2023-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.720(6)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.3693(7)
_cell_length_b                   22.8549(15)
_cell_length_c                   18.8063(13)
_cell_measurement_reflns_used    9371
_cell_measurement_temperature    128
_cell_measurement_theta_max      30.90
_cell_measurement_theta_min      2.04
_cell_volume                     4441.8(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2018/2 (Sheldrick, 2014)'
_diffrn_ambient_temperature      128
_diffrn_detector_area_resol_mean 28.445
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1535
_diffrn_reflns_av_unetI/netI     0.2194
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            40562
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.079
_diffrn_reflns_theta_min         1.782
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.371
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1816.00
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.68
_refine_diff_density_min         -0.80
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     460
_refine_ls_number_reflns         12724
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1961
_refine_ls_R_factor_gt           0.0794
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0324P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1558
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5966
_reflns_number_total             12724
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d3dt03788f2.cif
_cod_data_source_block           Fe(C20H25Si)Br(dcpe)
_cod_depositor_comments
'Adding full bibliography for 7714484--7714485.cif.'
_cod_database_code               7714484
_shelx_res_checksum              51280