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_7131777
_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_moiety         'C26 H40 N5, C F3 O3 S [+ solvent]'
_chemical_formula_sum            'C27 H40 F3 N5 O3 S'
_chemical_formula_weight         571.70
_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
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-05-19 deposited with the CCDC.	2023-06-26 downloaded from the CCDC.
;
_cell_angle_alpha                110.4846(8)
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_cell_volume                     1652.15(8)
_computing_cell_refinement       'SAINT (8.38a) (Bruker, 2017)'
_computing_data_collection       'Apex3 (2019.11-0) (Bruker, 2019)'
_computing_data_reduction        'SAINT (8.38a) (Bruker, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Photon2 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0115
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11526
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.590
_diffrn_reflns_theta_min         3.340
_exptl_absorpt_coefficient_mu    1.295
_exptl_absorpt_correction_T_max  0.7672
_exptl_absorpt_correction_T_min  0.6590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2 (Sheldrick, 2016)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_description       Block
_exptl_crystal_F_000             608
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: THF, Hexane'
_exptl_crystal_size_max          0.552
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.143
_refine_diff_density_max         0.285
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         6081
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0421
_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^)+(0.0543P)^2^+0.8887P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1146
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5944
_reflns_number_total             6081
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc02562d2.cif
_cod_data_source_block           LP78FMI_SQ
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_database_code               7131777
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.535
_shelx_estimated_absorpt_t_max   0.837
_shelx_res_checksum              73935
_shelx_hkl_checksum              16515
_shelx_fab_checksum              45458