Roles of basicity and steric crowding of anionic coligands in catechol oxidase-like activity of Cu(ii)-Mn(ii) complexes.
Dutta, Sabarni; Bhunia, Pradip; Mayans, Júlia; Drew, Michael G. B.; Ghosh, Ashutosh; Dalton transactions (Cambridge, England : 2003) 49 (2020) 11268–11281; doi:10.1039/d0dt00952k

data_7704867
_publ_section_title
;
 Roles of basicity and steric crowding of anionic coligands in catechol
 oxidase-like activity of Cu(ii)-Mn(ii) complexes.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11268
_journal_page_last               11281
_journal_paper_doi               10.1039/d0dt00952k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C45 H53 Cl Cu2 Mn N4 O15'
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_audit_update_record
;
2020-03-13 deposited with the CCDC.	2020-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      295(2)
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_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.805
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_exptl_absorpt_coefficient_mu    1.243
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.936
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             2284
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.906
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         9355
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_refine_ls_R_factor_all          0.1646
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_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^)+(0.1064P)^2^+21.6198P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1927
_refine_ls_wR_factor_ref         0.2523
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5060
_reflns_number_total             9355
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00952k2.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'EMPIRICAL' was
changed to 'empirical' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7704864--7704868.cif.
;
_cod_original_cell_volume        4884.2(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7704867
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              96440