Synthesis of cobalt(II) phenolate selenoether complexes to mimic hydrogenase-like activity for hydrogen gas production.
Upadhyay, Aditya; Kanika, ?; Mandhar, Yogesh; Batabyal, Monojit; Raju, Saravanan; Jaiswal, Svastik; Butcher, Ray J.; Kumar, Sangit; Dalton transactions (Cambridge, England : 2003) 52 (2022) 159–174; doi:10.1039/d2dt02820d

data_7711737
_publ_section_title
;
 Synthesis of cobalt(II) phenolate selenoether complexes to mimic
 hydrogenase-like activity for hydrogen gas production.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              159
_journal_page_last               174
_journal_paper_doi               10.1039/d2dt02820d
_journal_volume                  52
_journal_year                    2022
_chemical_formula_moiety         'C50 H34 Co N2 O4 Se4, 2(C H2 Cl2)'
_chemical_formula_sum            'C52 H38 Cl4 Co N2 O4 Se4'
_chemical_formula_weight         1271.41
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-11-03 deposited with the CCDC.	2022-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   9.700(3)
_cell_length_c                   15.386(5)
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_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      29.75
_cell_measurement_theta_min      2.39
_cell_volume                     5113(3)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.989
_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  0.0817
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            136333
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.409
_diffrn_reflns_theta_min         2.378
_exptl_absorpt_coefficient_mu    3.439
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_description       prism
_exptl_crystal_F_000             2508
_exptl_crystal_size_max          0.014
_exptl_crystal_size_mid          0.013
_exptl_crystal_size_min          0.011
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_refine_diff_density_min         -1.931
_refine_diff_density_rms         0.204
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         6996
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.293
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0961
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+101.8967P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2206
_refine_ls_wR_factor_ref         0.2232
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6358
_reflns_number_total             6996
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02820d2.cif
_cod_data_source_block           3a
_cod_depositor_comments
'Adding full bibliography for 7711737--7711740.cif.'
_cod_database_code               7711737
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              7553
_shelx_hkl_checksum              61612