New phosphotetradecavanadate hybrids: crystal structure, DFT analysis, stability and binding interactions with bio-macromolecules
Zarroug, Rim; Artetxe, Beñat; Ayed, Brahim; López, Xavier; Ribeiro, Nádia; Correia, Isabel; Pessoa, João Costa; Dalton Transactions  (2022) –; doi:10.1039/D2DT00690A

data_7710176
_publ_section_title
;
 New phosphotetradecavanadate hybrids: crystal structure, DFT analysis,
 stability and binding interactions with bio-macromolecules
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00690A
_journal_year                    2022
_chemical_formula_moiety         'H4 O42 P V14, 5(H2 O), 5(C6 H8 N)'
_chemical_formula_sum            'C30 H54 N5 O47 P V14'
_chemical_formula_weight         1980.91
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2022-04-29T12:03:05-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2022-05-02 deposited with the CCDC.	2022-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.364(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0745(3)
_cell_length_b                   34.2555(5)
_cell_length_c                   14.1623(3)
_cell_measurement_reflns_used    14947
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.149
_cell_measurement_theta_min      1.988
_cell_volume                     6169.9(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2439
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0435844
_diffrn_orient_matrix_UB_12      -0.0009598
_diffrn_orient_matrix_UB_13      0.0497323
_diffrn_orient_matrix_UB_21      -0.032092
_diffrn_orient_matrix_UB_22      0.0069139
_diffrn_orient_matrix_UB_23      0.0237754
_diffrn_orient_matrix_UB_31      -0.0134435
_diffrn_orient_matrix_UB_32      -0.0194893
_diffrn_orient_matrix_UB_33      0.0059438
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0809
_diffrn_reflns_av_unetI/netI     0.1119
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            45032
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_min         1.699
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.153
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.7845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.133
_exptl_crystal_description       block
_exptl_crystal_F_000             3928
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_refine_diff_density_max         2.3
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     914
_refine_ls_number_reflns         11472
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0437P)^2^+25.6769P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1429
_reflns_Friedel_coverage         0
_reflns_number_gt                9024
_reflns_number_total             11472
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00690a2.cif
_cod_data_source_block           rim4
_cod_database_code               7710176