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_7127834
_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         'C52 H46 N8 O2 Rh2, 2(B F4)'
_chemical_formula_sum            'C52 H46 B2 F8 N8 O2 Rh2'
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_space_group_crystal_system      monoclinic
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Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
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_audit_update_record
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2020-10-08 deposited with the CCDC.	2021-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_measurement_theta_min      2.826
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_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
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_diffrn_radiation_monochromator  'Curved-Graphite, Bruker TRIUMPH'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0447
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_diffrn_source                   'sealed tube'
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'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0774 before and 0.0672 after correction. The Ratio of minimum to maximum transmission is 0.7157. 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    1.608
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_exptl_crystal_size_mid          0.127
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_refine_ls_extinction_method     none
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0205P)^2^+8.8835P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0801
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_reflns_number_gt                8288
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_reflns_threshold_expression     'I > 2\s(I)'
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_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               7127834
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 B2, F5, F6, F7, F8, F5B, F6B, F7B, F8B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
3. Others
 Sof(F5B)=Sof(F6B)=Sof(F7B)=Sof(F8B)=1-FVAR(1)
 Sof(F5)=Sof(F6)=Sof(F7)=Sof(F8)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C17(H17), C18(H18), C22(H22), C23(H23), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), C29(H29), C34(H34), C35(H35), C36(H36),
 C37(H37), C38(H38), C40(H40), C41(H41), C43(H43), C44(H44), C48(H48), C49(H49),
  C50(H50), C51(H51), C52(H52)
4.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C45(H45A,H45B,H45C), C47(H47A,H47B,
 H47C)
;
_shelx_res_checksum              63095
_olex2_submission_special_instructions 'No special instructions were received'