Synthesis and characterization of π cyclopentadienyl complexes of manganese and iron with one to five fluorosilyl substituents. Crystal and molecular structures of [Mn(C<sub>5</sub>Br{SiMe<sub>2</sub>F}<sub>4</sub>)(CO)<sub>3</sub>] and [Mn(C<sub>5</sub>{SiMe<sub>2</sub>F}<sub>5</sub>)(CO)<sub>3</sub>].
Sünkel, Karlheinz; Bernhartzeder, Stephanie; Schubert, Susanna; Dalton transactions (Cambridge, England : 2003) 54 (2025) 13689–13702; doi:10.1039/d5dt01746g

data_7719295
_publ_section_title
;
 Synthesis and characterization of &#x3c0; cyclopentadienyl complexes of
 manganese and iron with one to five fluorosilyl substituents. Crystal and
 molecular structures of
 [Mn(C<sub>5</sub>Br{SiMe<sub>2</sub>F}<sub>4</sub>)(CO)<sub>3</sub>] and
 [Mn(C<sub>5</sub>{SiMe<sub>2</sub>F}<sub>5</sub>)(CO)<sub>3</sub>].
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13689
_journal_page_last               13702
_journal_paper_doi               10.1039/d5dt01746g
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C16 H24 Br F4 Mn O3 Si4'
_chemical_formula_sum            'C16 H24 Br F4 Mn O3 Si4'
_chemical_formula_weight         587.56
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-07-24 deposited with the CCDC.	2025-08-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.041(13)
_cell_length_b                   18.761(14)
_cell_length_c                   8.885(8)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      18.95
_cell_measurement_theta_min      15.51
_cell_volume                     2507(4)
_computing_data_reduction        XDISK
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'SYNTEX P3'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0771
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4533
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.060
_diffrn_reflns_theta_max         25.060
_diffrn_reflns_theta_min         2.536
_exptl_absorpt_coefficient_mu    2.355
_exptl_absorpt_correction_T_max  0.3716
_exptl_absorpt_correction_T_min  0.3150
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details
;
Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3
for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959)
p.302; Table 5.3.6 B for muR in the range 2.6-10.0.
The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)
A31,146-148) is used with some modification.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.150
_exptl_crystal_size_rad          0.3100
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         2290
_refine_ls_number_restraints     178
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.1215
_refine_ls_R_factor_gt           0.0501
_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/[\s^2^(Fo^2^)+(0.0384P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.1026
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1209
_reflns_number_total             2290
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01746g2.cif
_cod_data_source_block           compd_3d
_cod_depositor_comments
'Adding full bibliography for 7719295--7719296.cif.'
_cod_database_code               7719295
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.417
_shelx_estimated_absorpt_t_max   0.719
_exptl_absorpt_correction_t_ave  0.3284
_shelx_res_checksum              36683
_shelx_hkl_checksum              58982