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_7063380
_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            'C36 H62 N12 O32 V10'
_chemical_formula_weight         1684.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
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_atom_sites_solution_hydrogens   mixed
_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
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_cell_length_b                   15.2198(8)
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_cell_volume                     2851.6(3)
_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      100(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0694
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       11
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_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.312
_diffrn_reflns_theta_min         2.667
_exptl_absorpt_coefficient_mu    1.664
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_description       parallelepiped
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_exptl_crystal_size_max          0.463
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.068
_refine_diff_density_max         0.892
_refine_diff_density_min         -0.900
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         7083
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0508
_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^)+(0.0699P)^2^+5.1309P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1351
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5791
_reflns_number_total             7083
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj02454k2.cif
_cod_data_source_block           23ampV10
_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/rss-feeds/RSC/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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7063379--7063380.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7063380
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.513
_shelx_estimated_absorpt_t_max   0.895
_shelx_res_checksum              76534