Iron(II) and Manganese(II) Coordination Chemistry Ligated by Coplanar Tridentate Nitrogen-Donor Ligand, 2,6-bis(5-isopropyl-1<i>H</i>-pyrazol-3-yl)pyridine.
Fujisawa, Kiyoshi; Minakawa, Yurika; Young, David James; Molecules (Basel, Switzerland) 30 (2025) 4128–; doi:10.3390/molecules30204128

data_1576360
_publ_section_title
;
 Iron(II) and Manganese(II) Coordination Chemistry Ligated by Coplanar
 Tridentate Nitrogen-Donor Ligand,
 2,6-bis(5-isopropyl-1<i>H</i>-pyrazol-3-yl)pyridine.
;
_journal_issue                   20
_journal_name_full               'Molecules (Basel, Switzerland)'
_journal_page_first              4128
_journal_paper_doi               10.3390/molecules30204128
_journal_volume                  30
_journal_year                    2025
_chemical_formula_moiety         'C19 H29 Cl2 Mn N5 O2'
_chemical_formula_sum            'C19 H29 Cl2 Mn N5 O2'
_chemical_formula_weight         485.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 111.742(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.0968(3)
_cell_length_b                   19.6141(4)
_cell_length_c                   14.0811(3)
_cell_measurement_reflns_used    26659
_cell_measurement_temperature    178
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.00
_cell_volume                     2846.78(12)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_structure_refinement  'SHELXL Version 2014/3 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      178
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            46526
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_min         3.115
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1012.00
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.048
_refine_diff_density_max         0.69
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     135
_refine_ls_number_reflns         3281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0887P)^2^+1.9066P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1404
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3026
_reflns_number_total             3281
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            4_CIF_MnCl2.cif
_cod_data_source_block           MnCl2
_cod_database_code               1576360
_shelxl_version_number           2014-3
_shelx_res_checksum              87447
_shelx_hkl_checksum              64748
_shelx_fab_checksum              25597