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_7127308
_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         'C25 H39 Cl Co P3'
_chemical_formula_sum            'C25 H39 Cl Co P3'
_chemical_formula_weight         526.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-06-17 deposited with the CCDC.	2020-09-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.8780(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5437(4)
_cell_length_b                   16.2502(6)
_cell_length_c                   15.7679(6)
_cell_measurement_reflns_used    9812
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      37.72
_cell_measurement_theta_min      2.18
_cell_volume                     2669.26(17)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0266
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
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_diffrn_reflns_limit_k_max       27
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_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            62748
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.032
_diffrn_reflns_theta_min         2.322
_diffrn_source                   'Fine-focused sealed-tube'
_exptl_absorpt_coefficient_mu    0.934
_exptl_absorpt_correction_T_max  0.7474
_exptl_absorpt_correction_T_min  0.6371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         13590
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0283P)^2^+0.8857P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0653
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11317
_reflns_number_total             13590
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc04310a2.cif
_cod_data_source_block           20180925CS_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               7127308
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.628
_shelx_estimated_absorpt_t_max   0.873
_shelx_res_checksum              55363
_shelx_hkl_checksum              96964