Phosphatase-mimicking activity of a unique penta-nuclear zinc(ii) complex with a reduced Schiff base ligand: assessment of its ability to sense nitroaromatics
Karmakar, Mainak; Basak, Tanmoy; Chattopadhyay, Shouvik; New Journal of Chemistry 43 (2019) 4432–; doi:10.1039/C8NJ06549G

data_7058149
_publ_section_title
;
 Phosphatase-mimicking activity of a unique penta-nuclear zinc(ii) complex
 with a reduced Schiff base ligand: assessment of its ability to sense
 nitroaromatics
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4432
_journal_paper_doi               10.1039/C8NJ06549G
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C57 H71 N18 O12 Zn5'
_chemical_formula_sum            'C57 H71 N18 O12 Zn5'
_chemical_formula_weight         1527.16
_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   mixed
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2018-12-29 deposited with the CCDC.
2019-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_volume                     6611.6(12)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'BRUKER D8 QUEST area detector'
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_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_Laue_measured_fraction_full 0.996
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_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_point_group_measured_fraction_full 0.996
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.605
_diffrn_reflns_theta_min         2.045
_exptl_absorpt_coefficient_mu    1.860
_exptl_absorpt_correction_T_max  0.689
_exptl_absorpt_correction_T_min  0.341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_description       blOck
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1143P)^2^+24.1676P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2009
_refine_ls_wR_factor_ref         0.2200
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4670
_reflns_number_total             6932
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj06549g2.cif
_cod_data_source_block           complex
_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 

 Adding full bibliography for 7058149.cif.
;
_cod_original_cell_volume        6611.9(13)
_cod_database_code               7058149
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.632
_shelx_estimated_absorpt_t_max   0.846
_shelx_res_checksum              14744