Tuning the interactions of decavanadate with thaumatin, lysozyme, proteinase K and human serum proteins by its coordination to a pentaaquacobalt(ii) complex cation
Krivosudský, Lukáš; Roller, Alexander; Rompel, Annette; New Journal of Chemistry 43 (2019) 17863–; doi:10.1039/C9NJ02495F

data_7059133
_publ_section_title
;
 Tuning the interactions of decavanadate with thaumatin, lysozyme,
 proteinase K and human serum proteins by its coordination to a
 pentaaquacobalt(ii) complex cation
;
_journal_issue                   45
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17863
_journal_paper_doi               10.1039/C9NJ02495F
_journal_volume                  43
_journal_year                    2019
_chemical_compound_source        crystallization
_chemical_formula_moiety         'C14 H26 Cu2 N2 O34 V10, 4(O), N, C7 H10 N O'
_chemical_formula_sum            'C21 H36 Cu2 N4 O39 V10'
_chemical_formula_weight         1605.02
_chemical_name_common
;
'(2-hydroxyethylpyridinium)(ammonium) 
[(tetraaqua)(bis(2-hydroxyethylpyridine))(mu-decavanadato)dicopper(II)]ate 
tetrahydrate'
;
_chemical_name_systematic
;
'(2-hydroxyethylpyridinium)(ammonium) 
[(tetraaqua)(bis(2-hydroxyethylpyridine))(mu-decavanadato)dicopper(II)]ate 
tetrahydrate'
;
_chemical_properties_physical    paramagnetic
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-04-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-04-10 deposited with the CCDC.	2019-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.341(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.0345(15)
_cell_length_b                   9.9170(5)
_cell_length_c                   20.5851(12)
_cell_measurement_reflns_used    9813
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      35.657
_cell_measurement_theta_min      2.228
_cell_volume                     4810.9(5)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'APEX 3'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker X8 APEXII'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            343398
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.873
_diffrn_reflns_theta_min         2.270
_diffrn_source                   'sealed xray tube'
_diffrn_source_type              'Incoatec IuS'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.824
_exptl_absorpt_correction_T_max  0.7470
_exptl_absorpt_correction_T_min  0.5052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;  
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1295 before and 0.0689 after correction. 
The Ratio of minimum to maximum transmission is 0.6763.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.216
_exptl_crystal_description       block
_exptl_crystal_F_000             3160
_exptl_crystal_recrystallization_method 'evaporation from aqueous solution'
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         11216
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0244
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0328P)^2^+6.8583P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0705
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9986
_reflns_number_total             11216
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj02495f2.cif
_cod_data_source_block           lukr050_c2c
_cod_original_sg_symbol_Hall     '-C 2yn'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7059133
_shelx_estimated_absorpt_t_max   0.575
_shelx_estimated_absorpt_t_min   0.363