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_7047419
_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            'C72 H76 Cl3 Mn2 N11 Ni4 O22'
_chemical_formula_weight         1898.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_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                 101.600(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.8470(7)
_cell_length_b                   13.0063(7)
_cell_length_c                   30.2495(11)
_cell_measurement_reflns_used    67197
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.457
_cell_measurement_theta_min      2.612
_cell_volume                     8419.8(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
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_exptl_absorpt_coefficient_mu    1.338
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_exptl_absorpt_correction_T_min  0.953
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_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prisamatic
_exptl_crystal_F_000             3896
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
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_refine_ls_R_factor_gt           0.0686
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1262P)^2^+22.0480P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2006
_refine_ls_wR_factor_ref         0.2215
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6584
_reflns_number_total             8649
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt02962h2.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'EMPIRICAL' changed to
'empirical' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7047417--7047420.cif.
;
_cod_database_code               7047419
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              57137