Composition-driven archetype dynamics in polyoxovanadates
Kondinski, Aleksandar; Rasmussen, Maren; Mangelsen, Sebastian; Pienack, Nicole; Simjanoski, Viktor; Näther, Christian; Stares, Daniel L.; Schalley, Christoph A.; Bensch, Wolfgang; Chemical Science  (2022) –; doi:10.1039/D2SC01004F

data_1566987
_publ_section_title
;
 Composition-driven archetype dynamics in polyoxovanadates
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC01004F
_journal_year                    2022
_chemical_formula_sum            'C12 H48 As8 N12 Ni2 O26 V6'
_chemical_formula_weight         1799.04
_space_group_crystal_system      tetragonal
_space_group_IT_number           142
_space_group_name_Hall           '-I 4bd 2c'
_space_group_name_H-M_alt        'I 41/a c d :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2021-12-15 deposited with the CCDC.	2022-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.3058(5)
_cell_length_b                   20.3058(5)
_cell_length_c                   24.3847(7)
_cell_measurement_reflns_used    33243
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.004
_cell_measurement_theta_min      2.393
_cell_volume                     10054.4(5)
_computing_cell_refinement       'X-AREA (STOE, 2008)'
_computing_data_collection       'X-AREA (STOE, 2008)'
_computing_data_reduction        'X-AREA (STOE, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_measurement_method       'Omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0854
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            33243
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.004
_diffrn_reflns_theta_min         2.393
_exptl_absorpt_coefficient_mu    7.109
_exptl_absorpt_correction_T_max  0.4475
_exptl_absorpt_correction_T_min  0.2530
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Red and X-Shape (STOE, 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.377
_exptl_crystal_description       block
_exptl_crystal_F_000             6960
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2477
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.198
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0348P)^2^+25.0415P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.0950
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2245
_reflns_number_total             2477
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc01004f3.cif
_cod_data_source_block           mr1157
_cod_original_cell_volume        10054.4(6)
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_database_code               1566987
_shelxl_version_number           2014-3
_shelx_res_checksum              52216