Detection of Hypoxanthine from Inosine and Unusual Hydrolysis of Immunosuppressive Drug Azathioprine through the Formation of a Diruthenium(III) System.
Orts-Arroyo, Marta; Castro, Isabel; Martínez-Lillo, José; Biosensors 11 (2021) 19–; doi:10.3390/bios11010019

data_1560273
_publ_section_title
;
 Detection of Hypoxanthine from Inosine and Unusual Hydrolysis of
 Immunosuppressive Drug Azathioprine through the Formation of a
 Diruthenium(III) System.
;
_journal_issue                   1
_journal_name_full               Biosensors
_journal_page_first              19
_journal_paper_doi               10.3390/bios11010019
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C10 H8 Cl6 N8 O2 Ru2,2(H2O)'
_chemical_formula_sum            'C10 H12 Cl6 N8 O4 Ru2'
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_space_group_crystal_system      monoclinic
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_space_group_name_H-M_alt        'P 1 21/c 1'
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_cell_length_c                   10.2858(8)
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_cell_measurement_theta_min      4.12
_cell_volume                     983.81(13)
_computing_cell_refinement       'Bruker APEX'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    DIAMOND
_computing_publication_material  DIAMOND
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'D8 VENTURE_PHOTON II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
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_diffrn_reflns_theta_min         2.527
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_exptl_absorpt_correction_T_max  0.634
_exptl_absorpt_correction_T_min  0.490
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_exptl_crystal_colour            brown
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_exptl_crystal_description       plates
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_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.140
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_refine_diff_density_max         2.999
_refine_diff_density_min         -1.752
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_refine_ls_extinction_coef       0.011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
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_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1070P)^2^+18.3961P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2014
_refine_ls_wR_factor_ref         0.2185
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1554
_reflns_number_total             2012
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            compound_1b.cif
_cod_data_source_block           compound_1b
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/MDPI/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 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1560273
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              63008
_shelx_hkl_checksum              14414