Copper-Driven Deselenization: A Strategy for Selective Conversion of Copper Ion to Nanozyme and Its Implication for Copper-Related Disorders.
Chalana, Ashish; Karri, Ramesh; Das, Ranajit; Kumar, Binayak; Rai, Rakesh Kumar; Saxena, Himani; Gupta, Ashish; Banerjee, Mainak; Jha, Kunal Kumar; Roy, Gouriprasanna; ACS applied materials & interfaces 11 (2019) 4766–4776; doi:10.1021/acsami.8b16786

data_4514489
_publ_section_title
;
 Copper-Driven Deselenization: A Strategy for Selective Conversion of
 Copper Ion to Nanozyme and Its Implication for Copper-Related Disorders.
;
_journal_issue                   5
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              4766
_journal_page_last               4776
_journal_paper_doi               10.1021/acsami.8b16786
_journal_volume                  11
_journal_year                    2019
_chemical_formula_moiety         'C18 H20 N4 Se2, Cl4 Cu'
_chemical_formula_sum            'C18 H20 Cl4 Cu N4 Se2'
_chemical_formula_weight         655.64
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90.822(2)
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_cell_angle_gamma                95.822(2)
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_cell_length_b                   8.9680(7)
_cell_length_c                   15.8989(12)
_cell_measurement_reflns_used    8032
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.27
_cell_volume                     1192.29(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Photon100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30875
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
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_diffrn_reflns_theta_min         2.435
_diffrn_source                   'X ray'
_exptl_absorpt_coefficient_mu    4.430
_exptl_absorpt_correction_T_max  0.711
_exptl_absorpt_correction_T_min  0.234
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_description       Rod
_exptl_crystal_F_000             642
_exptl_crystal_size_max          0.347
_exptl_crystal_size_mid          0.298
_exptl_crystal_size_min          0.077
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.473
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_refine_ls_extinction_coef       0.0087(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         4520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0256
_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^)+(0.0200P)^2^+1.3221P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0559
_refine_ls_wR_factor_ref         0.0584
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3970
_reflns_number_total             4520
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am8b16786_si_009.cif
_cod_data_source_block           BzMeSe2Mecucl2_a
_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/current/ACS/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               4514489
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.309
_shelx_estimated_absorpt_t_max   0.727
_shelx_res_checksum              95085
_shelx_hkl_checksum              35931