Three novel polyoxometalate-based inorganic‒organic hybrid materials based on 2,6-bis(1,2,4-triazol-1-yl)pyridine
Wu, Yingying; Li, Xuefei; Liu, Ying; Xiao, Ge; Huang, Yijiao; Li, Yamin; Dang, Dongbin; Bai, Yan; RSC Advances 9 (2019) 11932–; doi:10.1039/C9RA01451A

data_7232612
_publ_section_title
;
 Three novel polyoxometalate-based inorganic--organic hybrid materials
 based on 2,6-bis(1,2,4-triazol-1-yl)pyridine
;
_journal_issue                   21
_journal_name_full               'RSC Advances'
_journal_page_first              11932
_journal_paper_doi               10.1039/C9RA01451A
_journal_volume                  9
_journal_year                    2019
_chemical_formula_sum            'C54 H66 Cd3 N42 O92 P2 W24'
_chemical_formula_weight         7587.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           206
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 2b 2c 3'
_symmetry_space_group_name_H-M   'I a -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-02-01 deposited with the CCDC.    2019-04-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.375(4)
_cell_length_b                   30.375(4)
_cell_length_c                   30.375(4)
_cell_measurement_reflns_used    4114
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.990
_cell_measurement_theta_min      0.997
_cell_volume                     28025(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Apex-II CCD detector diffractometer'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            79754
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    20.188
_exptl_absorpt_correction_T_max  0.025
_exptl_absorpt_correction_T_min  0.018
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    3.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             26864
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         4.667
_refine_diff_density_min         -3.057
_refine_diff_density_rms         0.324
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.232
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4114
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.231
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0920
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0328P)^2^+5173.3159P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1887
_refine_ls_wR_factor_ref         0.1887
_reflns_number_gt                4113
_reflns_number_total             4114
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9ra01451a2.cif
_cod_data_source_block           l_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        28026(6)
_cod_original_sg_symbol_H-M      Ia-3
_cod_database_code               7232612