Exploring the interaction of decavanadate with methylene blue, toluidine blue and rhodamine B
Missina, Juliana M.; Camilo, Heloísa de S.; Bottini, Rúbia C. R.; Silva, Isabela P. S.; Fachini, Lucas G.; Rossi, Patrizia; Paoli, Paola; Sá, Eduardo L. de; Nunes, Giovana G.; New Journal of Chemistry 48 (2024) 14873–14883; doi:10.1039/D4NJ02454K

data_7063379
_publ_section_title
;
 Exploring the interaction of decavanadate with methylene blue, toluidine
 blue and rhodamine B
;
_journal_issue                   34
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14873
_journal_page_last               14883
_journal_paper_doi               10.1039/D4NJ02454K
_journal_volume                  48
_journal_year                    2024
_chemical_formula_sum            'C32 H48 N6 O20 S2 V5'
_chemical_formula_weight         1155.58
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-07-22 deposited with the CCDC.	2024-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                90.970(6)
_cell_angle_beta                 101.144(6)
_cell_angle_gamma                108.890(6)
_cell_formula_units_Z            2
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_cell_length_b                   13.129(3)
_cell_length_c                   15.478(3)
_cell_measurement_reflns_used    6126
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      20.92
_cell_measurement_theta_min      2.54
_cell_volume                     2291.3(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  'PARST97 (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1131
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_Laue_measured_fraction_full 0.994
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_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
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_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            40861
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        21.421
_diffrn_reflns_theta_max         21.421
_diffrn_reflns_theta_min         2.538
_exptl_absorpt_coefficient_mu    1.155
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_correction_T_min  0.6896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ' SADABS-2016/2, Sheldrick (2015)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_description       prism
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_exptl_crystal_size_max          0.363
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_exptl_crystal_size_min          0.034
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         5174
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0558
_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^)+(0.0757P)^2^+7.3607P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1427
_refine_ls_wR_factor_ref         0.1619
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3475
_reflns_number_total             5174
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj02454k2.cif
_cod_data_source_block           MBV10
_cod_depositor_comments
'Adding full bibliography for 7063379--7063380.cif.'
_cod_database_code               7063379
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.679
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_shelx_res_checksum              12693