Towards clustered carbonyl cations [M3(CO)14]2+ (M = Ru, Os): the need for innocent deelectronation
Sellin, Malte; Friedmann, Christian; Mayländer, Maximilian; Richert, Sabine; Krossing, Ingo; Chemical Science 13 (2022) 9147–9158; doi:10.1039/D2SC02358J

data_1567453
_publ_section_title
;
 Towards clustered carbonyl cations [M3(CO)14]2+ (M = Ru, Os): the need
 for innocent deelectronation
;
_journal_issue                   32
_journal_name_full               'Chemical Science'
_journal_page_first              9147
_journal_page_last               9158
_journal_paper_doi               10.1039/D2SC02358J
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         '2(C24 Al2 F55 O6), C14 O14 Os3, C6 H2 F4'
_chemical_formula_sum            'C68 H2 Al4 F114 O26 Os3'
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_audit_creation_method
;
FinalCif V98 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2022-02-14 deposited with the CCDC.	2022-07-07 downloaded from the CCDC.
;
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_cell_angle_gamma                92.667(9)
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_cell_measurement_theta_min      2.1715
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_computing_data_reduction        'SAINT V8.40B'
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_diffrn_ambient_environment      N~2~
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_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
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_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_min       -15
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_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            86130
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
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_diffrn_source                   'microfocus sealed X-ray tube'
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_diffrn_source_type              'Incoatec I\ms'
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.413
_exptl_crystal_description       block
_exptl_crystal_F_000             1924
_exptl_crystal_recrystallization_method
'diffusion of n-pentane in 1,2,3,4-tetrafluorobenzene'
_exptl_crystal_size_max          0.103
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.071
_refine_diff_density_max         2.002
_refine_diff_density_min         -2.129
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1142
_refine_ls_number_reflns         19196
_refine_ls_number_restraints     8318
_refine_ls_restrained_S_all      0.919
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0434P)^2^+6.9523P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.1020
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14185
_reflns_number_total             19196
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc02358j2.cif
_cod_data_source_block           p-1_a_CCDC2
_cod_depositor_comments
'Adding full bibliography for 1567449--1567458.cif.'
_cod_original_cell_volume        2806.9(13)
_cod_database_code               1567453
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.703
_shelx_estimated_absorpt_t_max   0.780
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_shelx_res_checksum              89467
_shelx_hkl_checksum              79099