Group 13 ion coordination to pyridyl models NAD+ reduction potentials
Parsons, Leo W.; Fettinger, James C.; Berben, Louise; Chemical Communications  (2023) –; doi:10.1039/D3CC02562D

data_7131776
_publ_section_title
;
 Group 13 ion coordination to pyridyl models NAD+ reduction potentials
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC02562D
_journal_year                    2023
_chemical_formula_sum            'C41 H49 Cl2 Cu N2 O2 Se'
_chemical_formula_weight         815.22
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc8vwrq
_audit_creation_method           SHELXL-97
_audit_update_record
;
2005-02-18 deposited with the CCDC.	2023-06-26 downloaded from the CCDC.
;
_cell_angle_alpha                103.624(9)
_cell_angle_beta                 104.879(8)
_cell_angle_gamma                90.268(8)
_cell_formula_units_Z            2
_cell_length_a                   8.9044(8)
_cell_length_b                   14.0343(14)
_cell_length_c                   16.431(2)
_cell_measurement_temperature    120(2)
_cell_volume                     1924.0(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_sigmaI/netI    0.1522
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12440
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    1.689
_exptl_absorpt_correction_T_max  0.7857
_exptl_absorpt_correction_T_min  0.7857
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.839
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         6633
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.839
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0175P)^2^+0.1000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0902
_reflns_number_gt                3797
_reflns_number_total             6633
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3cc02562d2.cif
_cod_data_source_block           in4
_cod_depositor_comments
;

2025-03-05
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         407.61
_cod_original_formula_units_Z            4
_cod_original_cell_volume        1924.0(3)
_cod_original_formula_sum        'C20.50 H24.50 Cl Cu0.50 N O Se0.50'
_cod_database_code               7131776