An organophosphate 3d-4f heterometallic polyoxoniobate nanowire.
Fan, Jin-Ai; Yu, Hao; Lin, Yu-Diao; Qi, Ming-Qiang; Kong, Xiang-Jian; Sun, Cai; Zheng, Shou-Tian; Nanoscale 16 (2024) 12420–12423; doi:10.1039/d4nr01619j

data_1571782
_publ_section_title
;
 An organophosphate 3d-4f heterometallic polyoxoniobate nanowire.
;
_journal_issue                   26
_journal_name_full               Nanoscale
_journal_page_first              12420
_journal_page_last               12423
_journal_paper_doi               10.1039/d4nr01619j
_journal_volume                  16
_journal_year                    2024
_chemical_formula_sum            'C16 Co2 Dy8 K18 Na5 Nb64 O322 P8'
_chemical_formula_weight         13774.77
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2024-03-02 deposited with the CCDC.	2024-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                66.348(2)
_cell_angle_beta                 88.655(2)
_cell_angle_gamma                87.214(2)
_cell_formula_units_Z            1
_cell_length_a                   20.5977(14)
_cell_length_b                   21.1986(13)
_cell_length_c                   25.5465(17)
_cell_measurement_reflns_used    114828
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.619
_cell_measurement_theta_min      3.139
_cell_volume                     10205.5(12)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            391554
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.108
_diffrn_reflns_theta_min         1.911
_exptl_absorpt_coefficient_mu    3.560
_exptl_absorpt_correction_T_max  0.2586
_exptl_absorpt_correction_T_min  0.1630
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.241
_exptl_crystal_description       block
_exptl_crystal_F_000             6395
_exptl_crystal_size_max          0.05
_exptl_transmission_factor_max   0.10
_exptl_transmission_factor_min   0.12
_platon_squeeze_details          ' ?'
_refine_diff_density_max         4.484
_refine_diff_density_min         -3.795
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1995
_refine_ls_number_reflns         36221
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+77.8224P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1329
_refine_ls_wR_factor_ref         0.1389
_reflns_Friedel_coverage         0.000
_reflns_number_gt                30451
_reflns_number_total             36221
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nr01619j2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 1571782.cif.'
_cod_database_code               1571782
_shelxl_version_number           2014-3
_shelx_res_checksum              36400
_shelx_hkl_checksum              99455