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_1570277
_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_absolute_configuration ad
_chemical_formula_moiety         'C51 H50 Cl6 Mn3 N15 O31'
_chemical_formula_sum            'C51 H50 Cl6 Mn3 N15 O31'
_chemical_formula_weight         1746.58
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/1
_cell_angle_alpha                109.691(6)
_cell_angle_beta                 107.464(5)
_cell_angle_gamma                99.058(5)
_cell_formula_units_Z            1
_cell_length_a                   11.8200(10)
_cell_length_b                   12.7584(11)
_cell_length_c                   13.3067(13)
_cell_measurement_reflns_used    1268
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.496
_cell_measurement_theta_min      3.842
_cell_volume                     1726.0(3)
_computing_cell_refinement       'APEX4 v2022.10.0'
_computing_data_collection       'APEX4 v2022.10.0'
_computing_data_reduction        'Saint, APEX4 v2022.10.0.'
_computing_molecular_graphics    'Mercury V.4.2.0,POV-Ray v 3.7'
_computing_publication_material  'APEX4 v2022.10.0'
_computing_structure_refinement  SHELXTL-2018/3
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.977
_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  0.0723
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            44764
_diffrn_reflns_point_group_measured_fraction_full 0.808
_diffrn_reflns_point_group_measured_fraction_max 0.794
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.496
_diffrn_reflns_theta_min         3.842
_exptl_absorpt_coefficient_mu    7.409
_exptl_absorpt_correction_T_max  0.519
_exptl_absorpt_correction_T_min  0.276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs,Multi-Scan(SADABS);Krause and al.,2015'
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             886
_exptl_crystal_size_max          0.234
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.102
_refine_diff_density_max         0.876
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.118
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.552(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     963
_refine_ls_number_reflns         11220
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0693
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0737P)^2^+6.4891P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1653
_refine_ls_wR_factor_ref         0.1757
_reflns_Friedel_coverage         0.625
_reflns_Friedel_fraction_full    0.633
_reflns_Friedel_fraction_max     0.611
_reflns_number_gt                9913
_reflns_number_total             11220
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            complex1-cif-revised.cif
_cod_data_source_block           c_sc_068_final
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'DUAL' was changed to
'dual' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/MDPI/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_atom_sites_solution_secondary' value 'DIFMAP' was changed
to 'difmap' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/MDPI/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               1570277
_shelx_estimated_absorpt_t_min   0.276
_shelx_estimated_absorpt_t_max   0.519
_shelx_res_checksum              14188
_shelx_hkl_checksum              29641