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_7127309
_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 H51 Co N2 P3, C32 H12 B F24'
_chemical_formula_sum            'C71 H63 B Co F24 N2 P3'
_chemical_formula_weight         1562.88
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
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_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                90
_cell_angle_beta                 92.586(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   41.432(4)
_cell_length_c                   13.4271(14)
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_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      24.58
_cell_measurement_theta_min      2.19
_cell_volume                     6973.0(13)
_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 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       14
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_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            49802
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.713
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_min         1.596
_diffrn_source                   'Fine-focused sealed tube'
_exptl_absorpt_coefficient_mu    0.423
_exptl_absorpt_correction_T_max  0.745200
_exptl_absorpt_correction_T_min  0.590400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_description       'Rectangular prism'
_exptl_crystal_F_000             3184
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.075
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_refine_diff_density_min         -0.405
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         11882
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_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0340P)^2^+9.0292P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.1011
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9123
_reflns_number_total             11882
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc04310a2.cif
_cod_data_source_block           20180521CS_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_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7127309
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.816
_shelx_estimated_absorpt_t_max   0.969
_shelx_res_checksum              55142
_shelx_hkl_checksum              3951