Synthesis of acetic acid from CO<sub>2</sub>, CH<sub>3</sub>I and H<sub>2</sub> using a water-soluble electron storage catalyst.
Yatabe, Takeshi; Kamitakahara, Kazuki; Higashijima, Kaede; Ando, Tatsuya; Matsumoto, Takahiro; Yoon, Ki-Seok; Enomoto, Takao; Ogo, Seiji; Chemical communications (Cambridge, England) 57 (2021) 4772–4774; doi:10.1039/d1cc01611c

data_7128275
_publ_section_title
;
 Synthesis of acetic acid from CO<sub>2</sub>, CH<sub>3</sub>I and
 H<sub>2</sub> using a water-soluble electron storage catalyst.
;
_journal_issue                   39
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4772
_journal_page_last               4774
_journal_paper_doi               10.1039/d1cc01611c
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C21 H14 F3 N4 O3 Rh S'
_chemical_formula_sum            'C21 H14 F3 N4 O3 Rh S'
_chemical_formula_weight         562.33
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_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-01-06 deposited with the CCDC.	2021-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
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_cell_length_b                   25.8252(6)
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_cell_measurement_temperature    123
_cell_measurement_theta_max      30.00
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_computing_structure_solution    'SHELXS Version 2013/1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
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_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.997
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_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
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_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            44510
_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         2.472
_diffrn_standards_number         0
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2240.00
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.110
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_refine_ls_number_reflns         5870
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_refine_ls_R_factor_all          0.0578
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_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0689P)^2^+18.7339P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1440
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4906
_reflns_number_total             5870
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
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_cod_data_source_block           Compound2
_cod_depositor_comments
'Adding full bibliography for 7128273--7128275.cif.'
_cod_database_code               7128275
_shelx_res_checksum              31272
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