Theoretical and experimental study of the coordination ability of 4,6-dimethylpyrimidinylhydrazone diacetylmonooxime towards Ni(ii), Mn(ii), Fe(iii) and Co(iii) ions
Lukov, Vladimir V.; Tsaturyan, Arshak A.; Tupolova, Yulia P.; Popov, Leonid D.; Shcherbakov, Igor N.; Lebedev, Vladimir E.; Askalepova, Olga I.; Lastovina, Tatiana A.; Lazarenko, Vladimir A.; Khustalev, Victor N.; Poler, Jordan C.; New Journal of Chemistry 44 (2020) 2146–2154; doi:10.1039/C9NJ05200C

data_7059273
_publ_section_title
;
 Theoretical and experimental study of the coordination ability of
 4,6-dimethylpyrimidinylhydrazone diacetylmonooxime towards Ni(ii),
 Mn(ii), Fe(iii) and Co(iii) ions
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2146
_journal_page_last               2154
_journal_paper_doi               10.1039/C9NJ05200C
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C20 H28 Co N10 O2, Cl O4'
_chemical_formula_sum            'C20 H28 Cl Co N10 O6'
_chemical_formula_weight         598.90
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-08-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-08-30 deposited with the CCDC.	2020-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.1014(16)
_cell_length_b                   22.215(4)
_cell_length_c                   28.766(6)
_cell_measurement_reflns_used    500
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.037
_cell_measurement_theta_min      1.602
_cell_volume                     5177.1(18)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       '/f scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.8042
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            52698
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        28.850
_diffrn_reflns_theta_max         31.037
_diffrn_reflns_theta_min         1.602
_exptl_absorpt_coefficient_mu    1.158
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.802
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'XDS (Kabsh, 2010)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_description       needle
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       0.0042(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0578
_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^)+(0.0303P)^2^+17.3850P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1346
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4836
_reflns_number_total             5568
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj05200c2.cif
_cod_data_source_block           3tup_mer
_cod_depositor_comments
'Adding full bibliography for 7059271--7059274.cif.'
_cod_database_code               7059273
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.966
_shelx_estimated_absorpt_t_min   0.845
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N7(H7), N9(H9), C18(H18), C3(H3)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C10(H10A,H10B,H10C), C20(H20A,H20B,H20C), C14(H14A,H14B,
 H14C), C5(H5A,H5B,H5C), C12(H12A,H12B,H12C), C8(H8A,H8B,H8C), C17(H17A,H17B,
 H17C)
;
_shelx_res_checksum              82892
_olex2_submission_special_instructions 'No special instructions were received'