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_7128273
_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         'C20 H22 Cl3 N4 O4 Rh'
_chemical_formula_sum            'C20 H22 Cl3 N4 O4 Rh'
_chemical_formula_weight         591.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_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                 109.338(5)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   11.5560(5)
_cell_length_b                   7.8413(3)
_cell_length_c                   14.0984(7)
_cell_measurement_reflns_used    5374
_cell_measurement_temperature    123
_cell_measurement_theta_max      30.33
_cell_measurement_theta_min      3.18
_cell_volume                     1205.44(10)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2018/2 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9688
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.345
_diffrn_reflns_theta_min         2.780
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.072
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.516
_exptl_absorpt_correction_type   multi-scan
_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            yellow
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             596.00
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.64
_refine_diff_density_min         -1.04
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2633
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0726P)^2^+4.5813P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1337
_refine_ls_wR_factor_ref         0.1405
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2181
_reflns_number_total             2633
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
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_cod_data_source_block           Compound1
_cod_depositor_comments
'Adding full bibliography for 7128273--7128275.cif.'
_cod_database_code               7128273
_shelx_res_checksum              28287