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_7719296
_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         'C18 H30 F5 Mn O3 Si5'
_chemical_formula_sum            'C18 H30 F5 Mn O3 Si5'
_chemical_formula_weight         584.81
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_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                   19.424(8)
_cell_length_b                   10.814(4)
_cell_length_c                   13.273(5)
_cell_measurement_reflns_used    11559
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.134
_cell_volume                     2788.0(19)
_computing_cell_refinement       'HKL Scalepack'
_computing_data_collection       'Collect (Bruker AXS)'
_computing_data_reduction        'HKL Denzo and Scalepack)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD; rotation images; thick slices'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            43484
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.202
_diffrn_reflns_theta_min         3.210
_exptl_absorpt_coefficient_mu    0.739
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.8577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G.M. SADABS. Version 2008/1.
Multi-Scan Absorption Correction Program.
University of G\"ottingen, Germany, 2008.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details
;
 Flack x determined using 2410 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         6188
_refine_ls_number_restraints     174
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0287
_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^)+(0.0316P)^2^+0.5833P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0680
_reflns_Friedel_coverage         0.915
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                5571
_reflns_number_total             6188
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01746g2.cif
_cod_data_source_block           compd_3e
_cod_depositor_comments
'Adding full bibliography for 7719295--7719296.cif.'
_cod_database_code               7719296
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.872
_shelx_estimated_absorpt_t_max   0.930
_shelx_res_checksum              68417
_shelx_hkl_checksum              73232