Rare azido and hydroxido bridged tetranuclear Co(II) complexes of a polynucleating Mannich base ligand with defect dicubane core: Structures, magnetism and phenoxazinone synthase like activity
Das, Avijit; Goswami, Soumyabrata; Ghosh, Ashutosh; New Journal of Chemistry 42 (2018) 19377–19389; doi:10.1039/C8NJ04750B

data_7057871
_publ_section_title
;
 Rare azido and hydroxido bridged tetranuclear Co(II) complexes of a
 polynucleating Mannich base ligand with defect dicubane core: Structures,
 magnetism and phenoxazinone synthase like activity
;
_journal_issue                   24
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19377
_journal_page_last               19389
_journal_paper_doi               10.1039/C8NJ04750B
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C54 H74 Co4 N10 O10 S2'
_chemical_formula_weight         1323.07
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
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_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2018-10-26 deposited with the CCDC.
2018-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_computing_cell_refinement       'Bruker SAINT'
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_diffrn_ambient_temperature      298(2)
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_max       26
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_diffrn_reflns_theta_max         24.920
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_exptl_absorpt_correction_T_max  0.651
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_exptl_absorpt_process_details   SADABS
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0431
_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^)+(0.1000P)^2^+0.6122P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1416
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4203
_reflns_number_total             5428
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj04750b2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' 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 
;
_cod_database_code               7057871
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              29168