Oxido- and Mixed-Ligand Peroxido Complexes of Niobium(V) as Potent Phosphatase Inhibitors and Efficient Catalysts for Eco-Friendly Styrene Epoxidation
Talukdar, Hiya; Gogoi, Sandhya Rani; Sultana, Sazida Yasmin; Begum, Reshma; Dowerah, Dikshita; Sarma, Bipul; Islam, Nashreen S.; Dalton Transactions  (2023) –; doi:10.1039/D3DT01177A

data_7713316
_publ_section_title
;
 Oxido- and Mixed-Ligand Peroxido Complexes of Niobium(V) as Potent
 Phosphatase Inhibitors and Efficient Catalysts for Eco-Friendly Styrene
 Epoxidation
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01177A
_journal_year                    2023
_chemical_absolute_configuration unk
_chemical_formula_sum            'K3 Nb O8'
_chemical_formula_weight         338.21
_space_group_crystal_system      tetragonal
_space_group_IT_number           121
_space_group_name_Hall           'I -4 2'
_space_group_name_H-M_alt        'I -4 2 m'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-06-15 deposited with the CCDC.	2023-06-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.7850(2)
_cell_length_b                   6.7850(2)
_cell_length_c                   7.7718(3)
_cell_measurement_reflns_used    3301
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.39
_cell_measurement_theta_min      3.99
_cell_volume                     357.78(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.895
_diffrn_measured_fraction_theta_max 0.924
_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  0.0258
_diffrn_reflns_av_unetI/netI     0.0099
_diffrn_reflns_Laue_measured_fraction_full 0.895
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2916
_diffrn_reflns_point_group_measured_fraction_full 0.923
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.459
_diffrn_reflns_theta_min         3.987
_exptl_absorpt_coefficient_mu    3.432
_exptl_absorpt_correction_T_max  0.395
_exptl_absorpt_correction_T_min  0.358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.139
_exptl_crystal_description       block
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.270
_refine_diff_density_max         0.162
_refine_diff_density_min         -0.146
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.12(5)
_refine_ls_extinction_coef       0.049(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_reflns         236
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0071
_refine_ls_R_factor_gt           0.0071
_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^)+(0.0119P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0178
_refine_ls_wR_factor_ref         0.0178
_reflns_Friedel_coverage         0.662
_reflns_Friedel_fraction_full    0.970
_reflns_Friedel_fraction_max     0.980
_reflns_number_gt                236
_reflns_number_total             236
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01177a2.cif
_cod_data_source_block           knb1
_cod_original_cell_volume        357.78(3)
_cod_database_code               7713316
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.416
_shelx_estimated_absorpt_t_max   0.458
_exptl_absorpt_special_details   SADABS
_shelx_res_checksum              50578