A tris-oxovanadium pyrogallate complex: synthesis, structure, and magnetic and electronic properties
Mkhadder, Hassan; Denis, Morgane; Giménez-Marqués, Mónica; Cañón-Mancisidor, Walter; Humbert, Bernard; Deunf, Elise; Poizot, Philippe; Devic, Thomas; Dalton Transactions  (2021) –; doi:10.1039/D1DT01990B

data_7708176
_publ_section_title
;
 A tris-oxovanadium pyrogallate complex: synthesis, structure, and
 magnetic and electronic properties
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT01990B
_journal_year                    2021
_chemical_formula_moiety         C18H17K3O16V3
_chemical_formula_sum            'C18 H17 K3 O16 V3'
_chemical_formula_weight         759.43
_chemical_name_common            K3V3O3(pgal)3.4H2O
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-07-28 deposited with the CCDC.	2021-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.68(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.734(3)
_cell_length_b                   14.379(3)
_cell_length_c                   15.837(3)
_cell_measurement_reflns_used    58071
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.998
_cell_measurement_theta_min      2.611
_cell_volume                     2841.8(12)
_computing_cell_refinement       'KappaCCD Software'
_computing_data_collection       'KappaCCD Software'
_computing_data_reduction        'KappaCCD Software'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1042
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            74041
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         2.611
_exptl_absorpt_coefficient_mu    1.476
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_description       prism
_exptl_crystal_F_000             1516
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.001
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         6277
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0659
_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^)+(0.0759P)^2^+10.8176P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1606
_refine_ls_wR_factor_ref         0.1877
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4076
_reflns_number_total             6277
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01990b2.cif
_cod_data_source_block           shelx_CCDC1
_cod_original_cell_volume        2841.6(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7708176
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.666
_shelx_estimated_absorpt_t_max   0.891
_shelx_res_checksum              76560