Synthetic, spectroscopic, structural, and electrochemical investigations of ferricenium derivatives with weakly coordinating anions: ion pairing, substituent, and solvent effects.
Khan, Firoz Shah Tuglak; Waldbusser, Amy L.; Carrasco, Maria C.; Pourhadi, Hadi; Hematian, Shabnam; Dalton transactions (Cambridge, England : 2003) 50 (2021) 7433–7455; doi:10.1039/d1dt01192h

data_7707253
_publ_section_title
;
 Synthetic, spectroscopic, structural, and electrochemical investigations
 of ferricenium derivatives with weakly coordinating anions: ion pairing,
 substituent, and solvent effects.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7433
_journal_page_last               7455
_journal_paper_doi               10.1039/d1dt01192h
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C24 B F20, C10 H9 Fe Br'
_chemical_formula_sum            'C34 H9 B Br F20 Fe'
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_space_group_name_Hall           '-P 2yn'
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_atom_sites_solution_secondary   difmap
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_audit_update_record
;
2020-11-22 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_reflns_used    17229
_cell_measurement_temperature    100(2)
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_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3321
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0241
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_diffrn_reflns_limit_h_min       -18
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_diffrn_reflns_limit_k_min       -16
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_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            54513
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
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_diffrn_reflns_theta_min         2.450
_diffrn_source                   'fine-focus sealed X-ray tube'
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.060
_exptl_crystal_description       block
_exptl_crystal_F_000             1836
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_exptl_crystal_size_mid          0.107
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_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6969
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0256
_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^)+(0.0224P)^2^+2.8055P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0554
_refine_ls_wR_factor_ref         0.0586
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5997
_reflns_number_total             6969
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01192h2.cif
_cod_data_source_block           BrFcBArF20
_cod_depositor_comments
'Adding full bibliography for 7707245--7707255.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7707253
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.597
_shelx_estimated_absorpt_t_max   0.833
_oxdiff_exptl_absorpt_empirical_full_min 0.966
_oxdiff_exptl_absorpt_empirical_full_max 1.040
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              3398
_shelx_hkl_checksum              60847