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_7059132
_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         'Co2 H20 O38 V10, 2(C7 H10 N O), 4(H2 O)'
_chemical_formula_sum            'C14 H48 Co2 N2 O44 V10'
_chemical_formula_weight         1575.80
_chemical_name_common
'bis(2-hydroxyethylpyridinium) [(decaaqua)(mu-decavanadato)dicobalt(II)]ate tetrahydrate'
_chemical_name_systematic
'bis(2-hydroxyethylpyridinium) [(decaaqua)(mu-decavanadato)dicobalt(II)]ate tetrahydrate'
_chemical_properties_physical    paramagnetic
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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                78.5909(17)
_cell_angle_beta                 75.1180(17)
_cell_angle_gamma                66.3817(17)
_cell_formula_units_Z            1
_cell_length_a                   9.4219(5)
_cell_length_b                   11.2451(6)
_cell_length_c                   11.9820(7)
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      72.56
_cell_measurement_theta_min      5.707
_cell_volume                     1117.66(11)
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1267
_diffrn_reflns_av_unetI/netI     0.0827
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16530
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.229
_diffrn_reflns_theta_min         5.464
_diffrn_source                   'sealed xray tube'
_diffrn_source_type              'Incoatec IuS'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    23.514
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 
0.1020 before and 0.0565 after correction. The Ratio of minimum to maximum 
transmission is 0.7083. The \l/2 correction factor is Not present.'
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.341
_exptl_crystal_description       block
_exptl_crystal_F_000             782
_exptl_crystal_recrystallization_method 'evap. from water'
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.793
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.407
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4079
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0982
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1705P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2196
_refine_ls_wR_factor_ref         0.2218
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3882
_reflns_number_total             4079
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj02495f2.cif
_cod_data_source_block           lukr999_p-1
_cod_database_code               7059132
_shelxl_version_number           2013-2
_shelx_estimated_absorpt_t_max   0.453
_shelx_estimated_absorpt_t_min   0.182