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_1570276
_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 H15 F6 Mn N5 O7 S2'
_chemical_formula_sum            'C19 H15 F6 Mn N5 O7 S2'
_chemical_formula_weight         658.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/1
_cell_angle_alpha                90
_cell_angle_beta                 93.6040(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0555(2)
_cell_length_b                   10.3178(2)
_cell_length_c                   29.9387(6)
_cell_measurement_reflns_used    567
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      74.487
_cell_measurement_theta_min      2.958
_cell_volume                     2483.44(9)
_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      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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  0.0757
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            37159
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.487
_diffrn_reflns_theta_min         2.958
_exptl_absorpt_coefficient_mu    6.803
_exptl_absorpt_correction_T_max  0.832
_exptl_absorpt_correction_T_min  0.236
_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    1.761
_exptl_crystal_description       'PRISM FRAG'
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.299
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.028
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.00018(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         5065
_refine_ls_number_restraints     138
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0520
_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^)+(0.0223P)^2^+5.4258P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1068
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4164
_reflns_number_total             5065
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            complex2-cif-revised.cif
_cod_data_source_block           sc001_rev
_cod_depositor_comments
;
The following automatic conversions were performed:

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.

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/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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1570276
_shelx_estimated_absorpt_t_min   0.236
_shelx_estimated_absorpt_t_max   0.832
_shelx_res_checksum              31190
_shelx_hkl_checksum              24810