Synthesis and crystal structures of two tri- and tetra-heterometallic Ni(ii)–Mn(ii)/Ni(ii)–Co(iii) complexes from two different Ni(ii)-containing metalloligands: effective catalytic oxidase activity and Schottky device approach
Das, Manik; Das, Mainak; Ray, Subham; Das, Uttam Kumar; Laha, Soumik; Ray, Partha Pratim; Samanta, Bidhan Chandra; Maity, Tithi; New Journal of Chemistry 46 (2022) 21103–21114; doi:10.1039/D2NJ03535A

data_7062015
_publ_section_title
;
 Synthesis and crystal structures of two tri- and tetra-heterometallic
 Ni(ii)--Mn(ii)/Ni(ii)--Co(iii) complexes from two different
 Ni(ii)-containing metalloligands: effective catalytic oxidase activity
 and Schottky device approach
;
_journal_issue                   44
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              21103
_journal_page_last               21114
_journal_paper_doi               10.1039/D2NJ03535A
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C48 H56 Mn N6 Ni2 O8 S2'
_chemical_formula_sum            'C48 H56 Mn N6 Ni2 O8 S2'
_chemical_formula_weight         1081.43
_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   geom
_audit_creation_date             2022-10-08
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-10-09 deposited with the CCDC.	2022-10-11 downloaded from the CCDC.
;
_cell_angle_alpha                93.6113(13)
_cell_angle_beta                 96.2193(13)
_cell_angle_gamma                112.9540(13)
_cell_formula_units_Z            2
_cell_length_a                   11.3701(11)
_cell_length_b                   11.5248(11)
_cell_length_c                   21.086(2)
_cell_measurement_reflns_used    700
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.559
_cell_measurement_theta_min      1.956
_cell_volume                     2512.5(4)
_computing_cell_refinement       'BRUKER APEX II'
_computing_data_collection       'BRUKER APEX II'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL  (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2016)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'BRUKER APEX II'
_diffrn_measurement_method       'Omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36970
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.559
_diffrn_reflns_theta_max         24.559
_diffrn_reflns_theta_min         1.956
_exptl_absorpt_coefficient_mu    1.129
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'LIGHT GREEN'
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1126
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         8407
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0439
_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^)+(0.0456P)^2^+0.2284P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.1085
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5556
_reflns_number_total             8407
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj03535a2.cif
_cod_data_source_block           f62_0m
_cod_depositor_comments
'Adding full bibliography for 7062014--7062015.cif.'
_cod_original_cell_volume        2512.6(4)
_cod_database_code               7062015
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C61A-C60B \\sim C60A-C61B
 with sigma of 0.02
3. Others
 Fixed Sof: C60A(0.4) H60A(0.4) H60B(0.4) C60B(0.6) H60C(0.6) H60D(0.6)
 C61A(0.52045) H61A(0.52045) H61B(0.52045) H61C(0.52045) C61B(0.47955)
 H61D(0.47955) H61E(0.47955) H61F(0.47955)
4.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C13(H13A,H13B), C17(H17A,H17B), C28(H28A,H28B), C34(H34A,H34B),
 C45(H45A,H45B), C49(H49A,H49B), C60A(H60A,H60B), C60B(H60C,H60D)
4.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C11(H11), C19(H19), C21(H21), C22(H22), C23(H23),
 C37(H37), C38(H38), C39(H39), C43(H43), C51(H51), C53(H53), C54(H54), C55(H55)
4.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C29(H29A,H29B,
 H29C), C33(H33A,H33B,H33C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C),
 C61A(H61A,H61B,H61C), C61B(H61D,H61E,H61F)
;
_shelx_res_checksum              48003
_olex2_submission_special_instructions 'No special instructions were received'