Redox Activity of Noninnocent 2,2′-Bipyridine in Zinc Complexes: An Experimental and Theoretical Study
Li, Bin; Geoghegan, Blaise L.; Wölper, Christoph; Cutsail, George E.; Schulz, Stephan; ACS Omega  (2021) –; doi:10.1021/acsomega.1c02201

data_4518864
_publ_section_title
;
 Redox Activity of Noninnocent 2,2&#x2032;-Bipyridine in Zinc Complexes:
 An Experimental and Theoretical Study
;
_journal_name_full               'ACS Omega'
_journal_paper_doi               10.1021/acsomega.1c02201
_journal_year                    2021
_chemical_formula_sum            'C46 H57 N4 Zn'
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_cell_angle_beta                 92.551(3)
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_cell_length_a                   10.5845(6)
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_computing_cell_refinement       'BRUKER APEX3(v2019.1-0)'
_computing_data_collection       'BRUKER APEX3(v2019.1-0)'
_computing_data_reduction        'BRUKER APEX3(v2019.1-0)'
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_computing_structure_solution    'BRUKER APEX3(v2019.1-0)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.993
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_exptl_absorpt_coefficient_mu    0.626
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_exptl_absorpt_process_details
; 
 TWINABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_crystal_colour            black
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0647P)^2^+0.3503P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                11144
_reflns_number_total             12926
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao1c02201_si_002.cif
_cod_data_source_block           lb_170_tw4_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               4518864
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.774
_shelx_estimated_absorpt_t_max   0.885
_shelx_res_checksum              33161
_shelx_hkl_checksum              60458
_shelx_fab_checksum              802