Enzyme-Inspired Synthetic Proton Relays Generate Fast and Acid-Stable Cobalt-Based H2 Production Electrocatalysts
Dolui, Dependu; Khandelwal, Shikha; Shaik, Althaf; Gaat, Deepika; Thiruvenkatam, Vijay; Dutta, Arnab; ACS Catalysis  (2019) 10115–; doi:10.1021/acscatal.9b02953

data_4514904
_publ_section_title
;
 Enzyme-Inspired Synthetic Proton Relays Generate Fast and Acid-Stable
 Cobalt-Based H2 Production Electrocatalysts
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              10115
_journal_paper_doi               10.1021/acscatal.9b02953
_journal_year                    2019
_chemical_formula_sum            'C21 H33 Cl2 Co N6 O6'
_chemical_formula_weight         595.36
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 117.903(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.4342(10)
_cell_length_b                   23.908(3)
_cell_length_c                   16.1767(12)
_cell_measurement_reflns_used    9842
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.14
_cell_measurement_theta_min      2.50
_cell_volume                     5275.2(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            90440
_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         29.151
_diffrn_reflns_theta_min         2.265
_exptl_absorpt_coefficient_mu    0.901
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_description       plate
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.126
_refine_diff_density_max         1.072
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     683
_refine_ls_number_reflns         14180
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.051
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0270P)^2^+3.2857P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0757
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12563
_reflns_number_total             14180
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs9b02953_si_002.cif
_cod_data_source_block           shelx
_cod_database_code               4514904
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              85797
_shelx_hkl_checksum              43028