Inorganic-Organic Hybrid High-dimensional Polyoxotantalates and Their Structural Transformations Triggered by Water
Li, Zhong; Zhang, Jing; Lin, Li-Dan; Liu, Jin-Hua; Li, Xin-Xiong; Zheng, Shou-Tian; Chemical Communications  (2019) –; doi:10.1039/C9CC05884B

data_7124088
_publ_section_title
;
 Inorganic-Organic Hybrid High-dimensional Polyoxotantalates and Their
 Structural Transformations Triggered by Water
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC05884B
_journal_year                    2019
_chemical_formula_sum            'C24 H76 Cu5 N16 Na4 O70 Ta12'
_chemical_formula_weight         4290.06
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2019-07-11 deposited with the CCDC.    2019-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                79.5988(15)
_cell_angle_beta                 66.3800(13)
_cell_angle_gamma                67.5801(13)
_cell_formula_units_Z            1
_cell_length_a                   13.8976(9)
_cell_length_b                   14.5477(9)
_cell_length_c                   15.7824(10)
_cell_measurement_reflns_used    4282
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.70
_cell_volume                     2701.1(3)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.787
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0713
_diffrn_reflns_Laue_measured_fraction_full 0.787
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14263
_diffrn_reflns_point_group_measured_fraction_full 0.787
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         23.500
_diffrn_reflns_theta_min         1.703
_exptl_absorpt_coefficient_mu    13.166
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4399
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    2.590
_exptl_crystal_description       slice
_exptl_crystal_F_000             1881
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_platon_squeeze_details          ' ?'
_refine_diff_density_max         2.744
_refine_diff_density_min         -3.364
_refine_diff_density_rms         0.322
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         7691
_refine_ls_number_restraints     366
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0490
_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^)+(0.0752P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1366
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5649
_reflns_number_total             7691
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc05884b2.cif
_cod_data_source_block           A
_cod_database_code               7124088
_shelxl_version_number           2014-3
_shelx_res_checksum              95432