Hydrogenation and electrocatalytic reduction of carbon dioxide to formate with a single Co catalyst.
Wang, Fang; Cannon, Austin T.; Bhattacharya, Moumita; Baumgarten, Robert; VanderLinden, Ryan T.; Saouma, Caroline T.; Chemical communications (Cambridge, England) 56 (2020) 12142–12145; doi:10.1039/d0cc04310a

data_7127304
_publ_section_title
;
 Hydrogenation and electrocatalytic reduction of carbon dioxide to formate
 with a single Co catalyst.
;
_journal_issue                   81
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              12142
_journal_page_last               12145
_journal_paper_doi               10.1039/d0cc04310a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C39 H52 Cl0.33 Co N2.33 P3'
_chemical_formula_sum            'C39 H52 Cl0.33 Co N2.33 P3'
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_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-06-17 deposited with the CCDC.	2020-09-17 downloaded from the CCDC.
;
_cell_angle_alpha                96.945(8)
_cell_angle_beta                 98.651(7)
_cell_angle_gamma                92.505(7)
_cell_formula_units_Z            2
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_cell_length_b                   10.1799(14)
_cell_length_c                   19.692(3)
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_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      31.40
_cell_measurement_theta_min      2.40
_cell_volume                     1845.6(5)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEII CCD'
_diffrn_measurement_method       '\w scans'
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_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_number            38357
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.034
_diffrn_reflns_theta_min         2.019
_diffrn_source                   'Fine focused sealed tube'
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_T_max  0.746300
_exptl_absorpt_correction_T_min  0.678100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_description       irregular
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_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.125
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.919
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_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0368
_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^)+(0.0328P)^2^+0.7414P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0860
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8428
_reflns_number_total             10765
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc04310a2.cif
_cod_data_source_block           20180105CS2_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' 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 7127304--7127312.cif.
;
_cod_database_code               7127304
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.625
_shelx_estimated_absorpt_t_max   0.923
_shelx_res_checksum              76629
_shelx_hkl_checksum              99417