Dirhodium complexes as electrocatalysts for CO<sub>2</sub> reduction to HCOOH: role of steric hindrance on selectivity.
Manamperi, Hemanthi D.; Moore, Curtis E.; Turro, Claudia; Chemical communications (Cambridge, England) 57 (2021) 1635–1638; doi:10.1039/d0cc07659g

data_7127835
_publ_section_title
;
 Dirhodium complexes as electrocatalysts for CO<sub>2</sub> reduction to
 HCOOH: role of steric hindrance on selectivity.
;
_journal_issue                   13
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1635
_journal_page_last               1638
_journal_paper_doi               10.1039/d0cc07659g
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C58 H53 N9 Rh2, 2(B F4), C4 H10 O'
_chemical_formula_sum            'C62 H63 B2 F8 N9 O Rh2'
_chemical_formula_weight         1329.65
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-07-17
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Olex2 1.3-alpha
(compiled 2020.07.16 svn.r6f6c53a7 for OlexSys, GUI svn.r6133)
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_audit_update_record
;
2020-12-04 deposited with the CCDC.	2021-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.1265(5)
_cell_length_b                   20.9437(5)
_cell_length_c                   24.5322(6)
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      22.216
_cell_measurement_theta_min      2.307
_cell_volume                     11368.5(5)
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Nonius Kappa APEX II'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.1088
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            161251
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.575
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              fine-focus
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_T_max  0.0916
_exptl_absorpt_correction_T_min  0.0617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0743 before and 0.0673 after correction.
The Ratio of minimum to maximum transmission is 0.6900.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'Dark Red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_description       Block
_exptl_crystal_F_000             5424
_exptl_crystal_size_max          0.158
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.097
_refine_diff_density_max         1.037
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         10012
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0472
_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^)+(0.0415P)^2^+27.9983P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1145
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7079
_reflns_number_total             10012
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc07659g2.cif
_cod_data_source_block           Turro_HM_5_52a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_colour_modifier' value 'Dark' was changed
to 'dark' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_colour_primary' value 'Red' was changed to
'red' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7127834--7127835.cif.
;
_cod_database_code               7127835
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.939
_shelx_estimated_absorpt_t_min   0.903
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4S(H4SA,H4SB), C5S(H5SA,H5SB)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C9(H9), C10(H10), C13(H13), C14(H14), C16(H16), C17(H17),
 C20(H20), C21(H21), C23(H23), C24(H24), C27(H27), C28(H28), C30(H30), C31(H31),
  C33(H33), C34(H34), C35(H35), C40(H40), C41(H41), C42(H42), C43(H43),
 C44(H44), C45(H45), C46(H46), C47(H47), C52(H52), C53(H53), C54(H54), C55(H55),
  C56(H56)
2.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C2S(H2SA,H2SB,H2SC), C4(H4A,H4B,H4C), C11(H11A,H11B,H11C),
 C18(H18A,H18B,H18C), C25(H25A,H25B,H25C), C32(H32A,H32B,H32C), C3S(H3SA,H3SB,
 H3SC), C6S(H6SA,H6SB,H6SC)
;
_shelx_res_checksum              46833
_olex2_submission_special_instructions 'No special instructions were received'