A cobalt molecular catalyst for hydrogen evolution reaction with remarkable activity in phosphate buffered water solution
Trotta, Caterina; Dahiya, Pardeep; Baldinelli, Lorenzo; Menendez Rodriguez, Gabriel; Chakraborty, Priyanka; Bistoni, Giovanni; De Angelis, Filippo; Sundararaju, Basker; Macchioni, Alceo; Catalysis Science & Technology 14 (2024) 3699–3706; doi:10.1039/D4CY00209A

data_1571727
_publ_section_title
;
 A cobalt molecular catalyst for hydrogen evolution reaction with
 remarkable activity in phosphate buffered water solution
;
_journal_issue                   13
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              3699
_journal_page_last               3706
_journal_paper_doi               10.1039/D4CY00209A
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'C16 H23 Co I2 N2'
_chemical_formula_sum            'C16 H23 Co I2 N2'
_chemical_formula_weight         556.09
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-09-17 deposited with the CCDC.	2024-05-28 downloaded from the CCDC.
;
_cell_angle_alpha                118.4000(10)
_cell_angle_beta                 95.1880(10)
_cell_angle_gamma                95.1800(10)
_cell_formula_units_Z            4
_cell_length_a                   9.2861(3)
_cell_length_b                   15.1410(5)
_cell_length_c                   15.1451(6)
_cell_measurement_reflns_used    9128
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.274
_cell_measurement_theta_min      2.228
_cell_volume                     1843.74(11)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_unetI/netI     0.0730
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29022
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.274
_diffrn_reflns_theta_min         2.228
_exptl_absorpt_coefficient_mu    4.276
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    2.003
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.033
_exptl_crystal_size_mid          0.028
_exptl_crystal_size_min          0.018
_refine_diff_density_max         1.006
_refine_diff_density_min         -1.453
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.830
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         9128
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.830
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0382
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1362
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6866
_reflns_number_total             9128
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cy00209a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 1571727--1571728.cif.'
_cod_database_code               1571727
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              61435
_shelx_hkl_checksum              5878