Tri- and hexa-nuclear Ni<sup>II</sup>-Mn<sup>II</sup> complexes of a N<sub>2</sub>O<sub>2</sub> donor unsymmetrical ligand: synthesis, structures, magnetic properties and catalytic oxidase activities.
Mahapatra, Prithwish; Drew, Michael G. B.; Ghosh, Ashutosh; Dalton transactions (Cambridge, England : 2003) 47 (2018) 13957–13971; doi:10.1039/c8dt02962h

data_7047418
_publ_section_title
;
 Tri- and hexa-nuclear Ni<sup>II</sup>-Mn<sup>II</sup> complexes of a
 N<sub>2</sub>O<sub>2</sub> donor unsymmetrical ligand: synthesis,
 structures, magnetic properties and catalytic oxidase activities.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13957
_journal_page_last               13971
_journal_paper_doi               10.1039/c8dt02962h
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C36 H40 Cl Mn N7 Ni2 O10'
_chemical_formula_weight         938.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-08-29 deposited with the CCDC.
2018-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.576(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.090(2)
_cell_length_b                   10.1029(6)
_cell_length_c                   15.1546(9)
_cell_measurement_reflns_used    11720
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.998
_cell_measurement_theta_min      3.414
_cell_volume                     3829.2(4)
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_publication_material  'SHELXL-2016/6, PLATON, WINGX (Ferrugia, 2012)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Oxford Diffaction X-Calibor System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            11720
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_min         3.414
_diffrn_standards_decay_%        n/a
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_exptl_absorpt_coefficient_mu    1.435
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.901
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_description       block
_exptl_crystal_F_000             1932
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.787
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.39(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         5830
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0441P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0913
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.969
_reflns_Friedel_fraction_max     0.952
_reflns_number_gt                5182
_reflns_number_total             5830
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt02962h2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7047417--7047420.cif.'
_cod_original_cell_volume        3829.1(5)
_cod_database_code               7047418
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              95921