Ordnung muss sein: heteroelement order and disorder in polyoxovanadates.
Wendt, M.; Mahnke, L. K.; Näther, C; van Leusen, J.; Kögerler, P; Bensch, W.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 6672–6674; doi:10.1039/c8dt00715b

data_7045985
_publ_section_title
;
 Ordnung muss sein: heteroelement order and disorder in polyoxovanadates.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6672
_journal_page_last               6674
_journal_paper_doi               10.1039/c8dt00715b
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C20 H84 Ge4 N20 Ni3 O46 Sb2 V15'
_chemical_formula_weight         2815.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2018-03-16 deposited with the CCDC.
2018-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.801(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.6027(7)
_cell_length_b                   26.4698(17)
_cell_length_c                   15.1116(9)
_cell_measurement_reflns_used    32.887
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.980
_cell_measurement_theta_min      2.138
_cell_volume                     4576.2(5)
_computing_cell_refinement       'X-Area (STOE, 2008'
_computing_data_collection       'X-Area (STOE, 2008'
_computing_data_reduction        'X-Area (STOE, 2008'
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008) and Diamond (Brandenburg, 1999)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_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 0.994
_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  0.0272
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32887
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.980
_diffrn_reflns_theta_min         2.138
_exptl_absorpt_coefficient_mu    4.005
_exptl_absorpt_correction_T_max  0.6750
_exptl_absorpt_correction_T_min  0.4300
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-Red and X-Shape(STOE, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.043
_exptl_crystal_description       block
_exptl_crystal_F_000             2742
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.830
_refine_diff_density_min         -1.833
_refine_diff_density_rms         0.126
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.038(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1004
_refine_ls_number_reflns         19699
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0344
_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^)+(0.0594P)^2^+2.7466P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0873
_reflns_Friedel_coverage         0.957
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                18233
_reflns_number_total             19699
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00715b2.cif
_cod_data_source_block           Compound1
_cod_depositor_comments
'Adding full bibliography for 7045984--7045986.cif.'
_cod_database_code               7045985
_shelxl_version_number           2014-3
_shelx_res_checksum              55031
_shelx_fab_checksum              39101