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_1570274
_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         'C19 H18 Cl2 Mn N6 O'
_chemical_formula_sum            'C19 H18 Cl2 Mn N6 O'
_chemical_formula_weight         472.23
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 129.016(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.775(5)
_cell_length_b                   17.494(4)
_cell_length_c                   14.574(4)
_cell_measurement_reflns_used    1707
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      80.305
_cell_measurement_theta_min      3.829
_cell_volume                     3917.3(18)
_computing_cell_refinement       'APEX4 v2021.4-0'
_computing_data_collection       'APEX4 v2021.4-0'
_computing_data_reduction        'Saint, APEX4 v2021.4-0.'
_computing_molecular_graphics    'Mercury V.4.2.0,POV-Ray v 3.7'
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_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_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  0.0483
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
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_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25587
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         80.305
_diffrn_reflns_theta_min         3.829
_exptl_absorpt_coefficient_mu    8.198
_exptl_absorpt_correction_T_max  0.437
_exptl_absorpt_correction_T_min  0.176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_description       'prism frag'
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.231
_exptl_crystal_size_min          0.121
_refine_diff_density_max         0.832
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.00011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         4230
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0374
_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^)+(0.0414P)^2^+8.4720P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0934
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3698
_reflns_number_total             4230
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            compound3_cif.cif
_cod_data_source_block           cu_c_sc_044_final
_cod_original_cell_volume        3917.3(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1570274
_shelx_estimated_absorpt_t_min   0.176
_shelx_estimated_absorpt_t_max   0.437
_shelx_res_checksum              44746
_shelx_hkl_checksum              6442