Controlled One Pot Synthesis of Polyoxofluorovanadate Molecular Hybrids Exhibiting Peroxidase Like Activity
Nicolaou, Maria; Drouza, Chryssoula; Keramidas, Anastasios; New Journal of Chemistry 43 (2019) 17595–17602; doi:10.1039/C9NJ01999E

data_7058465
_publ_section_title
;
 Controlled One Pot Synthesis of Polyoxofluorovanadate Molecular Hybrids
 Exhibiting Peroxidase Like Activity
;
_journal_issue                   45
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17595
_journal_page_last               17602
_journal_paper_doi               10.1039/C9NJ01999E
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C32 H44 F2 N6 O39 V12'
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;
2019-05-21 deposited with the CCDC.    2019-06-10 downloaded from the CCDC.
;
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_computing_cell_refinement
;
'Fri Mar 17 03:17:34 2017'
;
_computing_data_collection
;
'Fri Mar 17 03:17:34 2017'
;
_computing_data_reduction
;
'Fri Mar 17 03:17:34 2017'
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
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_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 0.997
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_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.552
_diffrn_reflns_theta_min         3.333
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.981
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_exptl_absorpt_correction_T_min  0.90686
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;
'CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark blue'
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_exptl_crystal_size_min          0.053
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_refine_ls_number_reflns         12005
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0498
_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^)+(0.0509P)^2^+8.5742P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1166
_refine_ls_wR_factor_ref         0.1252
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9394
_reflns_number_total             12005
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj01999e2.cif
_cod_data_source_block           shelx_CCDC3
_cod_database_code               7058465
_shelxl_version_number           2014-3
_shelx_res_checksum              38564