Manganese(II) complexes derived from acyclic ligands having flexible alcohol arms: structural chracterization and SOD and catalase mimetic studies
McKee, Vickie; Kose, Muhammet; Acta Crystallographica Section C 77 (2021) 100–110; doi:10.1107/S2053229621000395

data_2022316
_publ_section_title
;
 Manganese(II) complexes derived from acyclic ligands having flexible
 alcohol arms: structural chracterization and SOD and catalase mimetic
 studies
;
_journal_coeditor_code           JX3060
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              100
_journal_page_last               110
_journal_paper_doi               10.1107/S2053229621000395
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Mn Cl2 (C11 H15 N3 O2)]'
_chemical_formula_sum            'C11 H15 Cl2 Mn N3 O2'
_chemical_formula_weight         347.10
_chemical_name_systematic
Dichlorido{2,2'-[(pyridine-2,6-diyl)bis(nitrilomethanylylidene)]diethanol}manganese(II)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                75.820(2)
_cell_angle_beta                 78.056(2)
_cell_angle_gamma                73.644(2)
_cell_formula_units_Z            8
_cell_length_a                   12.9256(18)
_cell_length_b                   14.278(2)
_cell_length_c                   17.022(2)
_cell_measurement_reflns_used    7111
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.94
_cell_measurement_theta_min      2.50
_cell_volume                     2890.1(7)
_computing_cell_refinement
;
SAINT (Bruker, 1998)
;
_computing_data_collection
;
APEX2 (Bruker, 1998)
;
_computing_data_reduction
;
SAINT (Bruker, 1998)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27027
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         1.248
_exptl_absorpt_coefficient_mu    1.283
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.390
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.154
_refine_diff_density_min         -0.803
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         12569
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0420
_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^)+(0.0610P)^2^+1.0911P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1205
_reflns_number_gt                9542
_reflns_number_total             12569
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jx3060sup1.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 2022315--2022321.cif.'
_cod_original_cell_volume        2890.2(7)
_cod_database_code               2022316
_cod_database_fobs_code          2022316
_shelx_estimated_absorpt_t_min   0.602
_shelx_estimated_absorpt_t_max   0.821
_shelx_hkl_checksum              40755
_shelx_res_checksum              85401
_shelxl_version_number           2014/6