Syntheses, characterization and properties of two new dodeca-niobates presenting unprecedented features.
Zhang, Ting-Ting; Lin, Po-Han; Yu, Gui-Yang; Zhang, Xiao; Cui, Xiao-Bing; Dalton transactions (Cambridge, England : 2003) 49 (2020) 6495–6503; doi:10.1039/d0dt00953a

data_7704153
_publ_section_title
;
 Syntheses, characterization and properties of two new dodeca-niobates
 presenting unprecedented features.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6495
_journal_page_last               6503
_journal_paper_doi               10.1039/d0dt00953a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum
'C37.25 H190.38 Cu9 N37.25 Nb24.63 O104.69 V5.37'
_chemical_formula_weight         5969.96
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-04-21 deposited with the CCDC.	2020-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.056(2)
_cell_angle_beta                 91.376(2)
_cell_angle_gamma                105.376(2)
_cell_formula_units_Z            1
_cell_length_a                   12.9876(3)
_cell_length_b                   15.2026(4)
_cell_length_c                   21.4184(6)
_cell_measurement_reflns_used    12360
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7210
_cell_measurement_theta_min      3.3120
_cell_volume                     4076.30(19)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.841
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.841
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            39271
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.196
_diffrn_reflns_theta_min         2.973
_exptl_absorpt_coefficient_mu    3.198
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Modena
_exptl_crystal_density_diffrn    2.432
_exptl_crystal_description       Block
_exptl_crystal_F_000             2906
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.869
_refine_diff_density_min         -1.119
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1078
_refine_ls_number_reflns         18563
_refine_ls_number_restraints     231
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0507
_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^)+(0.0441P)^2^+19.7297P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1352
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13877
_reflns_number_total             18563
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00953a2.cif
_cod_data_source_block           k2
_cod_depositor_comments
'Adding full bibliography for 7704152--7704153.cif.'
_cod_original_cell_volume        4076.3(2)
_cod_database_code               7704153
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              6862