Exploration of catecholase-like activity of a series of magnetically coupled transition metal complexes of Mn, Co and Ni: new insights into the solution state behavior of Mn complexes.
Sarkar, Abani; Chakraborty, Aratrika; Adhikary, Amit; Maity, Suvendu; Mandal, Arnab; Samanta, Debabrata; Ghosh, Prasanta; Das, Debasis; Dalton transactions (Cambridge, England : 2003) 48 (2019) 14164–14177; doi:10.1039/c9dt02399b

data_7700906
_publ_section_title
;
 Exploration of catecholase-like activity of a series of magnetically
 coupled transition metal complexes of Mn, Co and Ni: new insights into
 the solution state behavior of Mn complexes.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14164
_journal_page_last               14177
_journal_paper_doi               10.1039/c9dt02399b
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C34 H44 Br2 Co3 N4 O12'
_chemical_formula_sum            'C34 H44 Br2 Co3 N4 O12'
_chemical_formula_weight         1037.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-08-05 deposited with the CCDC.    2019-08-22 downloaded from the CCDC.
;
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_cell_length_c                   19.605(3)
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_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      23.04
_cell_measurement_theta_min      2.16
_cell_volume                     2043.2(5)
_computing_cell_refinement       'Bruker SAINT'
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_diffrn_ambient_temperature      291(2)
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_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1343
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_diffrn_reflns_Laue_measured_fraction_full 0.990
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_diffrn_reflns_limit_l_max       23
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_diffrn_reflns_number            50126
_diffrn_reflns_point_group_measured_fraction_full 0.990
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_diffrn_source                   Mo
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_description       prism
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_exptl_crystal_size_min          0.012
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_exptl_transmission_factor_min   0.463
_refine_diff_density_max         0.592
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_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         3884
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_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0538
_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^)+(0.0423P)^2^+6.5113P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1219
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2518
_reflns_number_total             3884
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02399b2.cif
_cod_data_source_block           Complex_2
_cod_depositor_comments
'Adding full bibliography for 7700905--7700907.cif.'
_cod_database_code               7700906
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              76094