Synthesis and Characterization of Bipyridyl-(Imidazole)<sub>n</sub> Mn(II) Compounds and Their Evaluation as Potential Precatalysts for Water Oxidation.
Mu, Ge; Gaynor, Ryan B.; McIntyre, Baylee N.; Donnadieu, Bruno; Creutz, Sidney E.; Molecules (Basel, Switzerland) 28 (2023) 7221–; doi:10.3390/molecules28207221

data_1570275
_publ_section_title
;
 Synthesis and Characterization of Bipyridyl-(Imidazole)<sub>n</sub>
 Mn(II) Compounds and Their Evaluation as Potential Precatalysts for Water
 Oxidation.
;
_journal_issue                   20
_journal_name_full               'Molecules (Basel, Switzerland)'
_journal_page_first              7221
_journal_paper_doi               10.3390/molecules28207221
_journal_volume                  28
_journal_year                    2023
_chemical_formula_moiety         'C21 H18 F6 Mn N6 O7 S2'
_chemical_formula_sum            'C21 H18 F6 Mn N6 O7 S2'
_chemical_formula_weight         699.47
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.1833(6)
_cell_length_b                   13.4972(4)
_cell_length_c                   24.4882(9)
_cell_measurement_reflns_used    2363
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.238
_cell_measurement_theta_min      4.639
_cell_volume                     5018.4(3)
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_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker AXS D8 Venture  '
_diffrn_measurement_method       'profile data from \q/2\q scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1703
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
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_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            43817
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.238
_diffrn_reflns_theta_min         4.639
_exptl_absorpt_coefficient_mu    6.790
_exptl_absorpt_correction_T_max  0.547
_exptl_absorpt_correction_T_min  0.243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs,Multi-Scan(SADABS);Krause and al.,2015'
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.852
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             2824
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.101
_refine_diff_density_max         1.057
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4579
_refine_ls_number_restraints     110
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0816
_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^)+(0.0623P)^2^+33.9521P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1761
_refine_ls_wR_factor_ref         0.1905
_reflns_Friedel_coverage         0.000
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_reflns_number_total             4579
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            complex4-cif-revised.cif
_cod_data_source_block           d_sc_005_final
_cod_database_code               1570275
_shelx_estimated_absorpt_t_min   0.243
_shelx_estimated_absorpt_t_max   0.547
_shelx_res_checksum              39798
_shelx_hkl_checksum              53943