Synthesis, structure and catalytic activity of manganese(ii) complexes derived from bis(imidazole)methane-based ligands.
Deka, Hemanta; Kumar, Ankit; Patra, Soumyadip; Awasthi, Mahendra Kumar; Singh, Sanjay Kumar; Dalton transactions (Cambridge, England : 2003) 49 (2020) 757–763; doi:10.1039/c9dt03886h

data_7703105
_publ_section_title
;
 Synthesis, structure and catalytic activity of manganese(ii) complexes
 derived from bis(imidazole)methane-based ligands.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              757
_journal_page_last               763
_journal_paper_doi               10.1039/c9dt03886h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C23 H30 Mn N4 O4'
_chemical_formula_weight         481.45
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-07-10 deposited with the CCDC.	2019-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                79.765(13)
_cell_angle_beta                 77.487(13)
_cell_angle_gamma                68.120(14)
_cell_formula_units_Z            2
_cell_length_a                   8.8681(13)
_cell_length_b                   9.0206(14)
_cell_length_c                   16.558(2)
_cell_measurement_reflns_used    1791
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.0500
_cell_measurement_theta_min      3.7940
_cell_volume                     1193.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_sigmaI/netI    0.1004
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8313
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    0.589
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             506
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.846
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         4310
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0768
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1113P)^2^+0.0498P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1991
_refine_ls_wR_factor_ref         0.2405
_reflns_number_gt                2735
_reflns_number_total             4310
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9dt03886h2.cif
_cod_data_source_block           '[Mn]-1'
_cod_depositor_comments
'Adding full bibliography for 7703105--7703106.cif.'
_cod_database_code               7703105