Formate dehydrogenase activity by a Cu(II)-based molecular catalyst and deciphering the mechanism using DFT studies.
Mishra, Aman; Srivastava, Diship; Raj, Dev; Patra, Niladri; Padhi, Sumanta Kumar; Dalton transactions (Cambridge, England : 2003) 53 (2024) 1209–1220; doi:10.1039/d3dt03023g

data_7714605
_publ_section_title
;
 Formate dehydrogenase activity by a Cu(II)-based molecular catalyst and
 deciphering the mechanism using DFT studies.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1209
_journal_page_last               1220
_journal_paper_doi               10.1039/d3dt03023g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C29 H22 Cl Cu N4, (Cl)'
_chemical_formula_sum            'C29 H22 Cl2 Cu N4'
_chemical_formula_weight         560.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_Int_Tables_number      15
_atom_sites_solution_primary     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc2dz2fx
_audit_creation_date             2022-12-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-12-29 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.041(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.874(3)
_cell_length_b                   18.630(2)
_cell_length_c                   15.830(2)
_cell_measurement_reflns_used    5499
_cell_measurement_temperature    298
_cell_measurement_theta_max      24.9984
_cell_measurement_theta_min      2.5740
_cell_volume                     5310.2(12)
_computing_cell_refinement
;
'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
;
_computing_data_collection
;
'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
;
_computing_data_reduction
;
'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0606
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       \w-scans
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            42267
_diffrn_reflns_theta_full        24.9984
_diffrn_reflns_theta_max         24.90
_diffrn_reflns_theta_min         2.78
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.049
_exptl_absorpt_correction_T_max  0.794
_exptl_absorpt_correction_T_min  0.769
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'light green'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.4033
_exptl_crystal_description       block
_exptl_crystal_F_000             2301.46
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.8393
_refine_diff_density_min         -1.0070
_refine_diff_density_rms         0.0779
_refine_ls_d_res_high            0.8570
_refine_ls_d_res_low             7.3181
_refine_ls_goodness_of_fit_ref   1.0661
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    42
_refine_ls_number_parameters     330
_refine_ls_number_reflns         4265
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0661
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0576P)^2^+11.4157P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.1011
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              20
_reflns_limit_h_min              -23
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                3847
_reflns_number_total             4616
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3dt03023g2.cif
_cod_data_source_block           CuN3Q3
_cod_depositor_comments          'Adding full bibliography for 7714605.cif.'
_cod_original_cell_volume        5310.0(12)
_cod_database_code               7714605
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: Cl3(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C20(H20a,H20b), C10(H10a,H10b)
3.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C15(H15), C27(H27), C13(H13), C26(H26), C25(H25), C14(H14), C2(H2),
 C17(H17), C22(H22), C24(H24), C3(H3), C4(H4), C23(H23), C16(H16), C6(H6),
 C1(H1), C5(H5)
;
_olex2_submission_special_instructions 'No special instructions were received'