Mechanism of Cobalt-Catalyzed Heterodimerization of Acrylates and 1,3-Dienes. A Potential Role of Cationic Cobalt(I) Intermediates
Gray, Montgomery; Hines, Michael T.; Parsutkar, Mahesh M.; Wahlstrom, A. J.; Brunelli, Nicholas A.; RajanBabu, T. V.; ACS Catalysis 10 (2020) 4337–4348; doi:10.1021/acscatal.9b05455

data_4517514
_publ_section_title
;
 Mechanism of Cobalt-Catalyzed Heterodimerization of Acrylates and
 1,3-Dienes. A Potential Role of Cationic Cobalt(I) Intermediates
;
_journal_issue                   7
_journal_name_full               'ACS Catalysis'
_journal_page_first              4337
_journal_page_last               4348
_journal_paper_doi               10.1021/acscatal.9b05455
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C54 H52 Co P4, C4 H8 Br3 O Zn'
_chemical_formula_sum            'C58 H60 Br3 Co O P4 Zn'
_chemical_formula_weight         1260.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
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_cell_measurement_theta_min      2.391
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_computing_cell_refinement       'SAINT v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker, 2017)'
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_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
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_diffrn_detector_type            'CCD Area Detector'
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_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
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_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       18
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_diffrn_reflns_limit_l_min       -31
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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 0.0654 before and 0.0507 after correction. The Ratio of minimum to maximum transmission is 0.8230. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'Bluish Green'
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2552
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_exptl_crystal_size_min          0.08
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0473P)^2^+2.6328P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0929
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10224
_reflns_number_total             13361
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs9b05455_si_004.cif
_cod_data_source_block           RBabu2903
_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/ACS/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 'Bluish' was changed
to 'bluish' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 'Green' was changed
to 'green' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 4517513--4517514.cif.

 Adding full bibliography for 4517513--4517514.cif.
;
_cod_database_code               4517514
_shelx_shelxl_version_number     2018/3
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C57B) = Uanis(C57)
3. Others
 Sof(H56C)=Sof(H56D)=Sof(C57B)=Sof(H57C)=Sof(H57D)=Sof(H58C)=Sof(H58D)=1-FVAR(1)
 Sof(H56A)=Sof(H56B)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H58A)=Sof(H58B)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C55(H55A,H55B), C56(H56A,H56B), C56(H56C,H56D), C57(H57A,H57B), C57B(H57C,
 H57D), C58(H58A,H58B), C58(H58C,H58D)
4.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34),
 C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C44(H44),
  C45(H45), C46(H46), C47(H47), C48(H48), C50(H50), C51(H51), C52(H52),
 C53(H53), C54(H54)
;
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_olex2_submission_special_instructions 'No special instructions were received'