Three new POM-based compounds constructed by rigid thiabendazole and flexible bis(pyrazole) ligands: structures and properties for Hg(2+) recognition.
Tian, Aixiang; Ning, Yali; Yang, Yang; Hou, Xue; Ying, Jun; Liu, Guocheng; Zhang, Juwen; Wang, Xiuli; Dalton transactions (Cambridge, England : 2003) 44 (2015) 16486–16493; doi:10.1039/c5dt02420j

data_7036169
_publ_section_title
;
 Three new POM-based compounds constructed by rigid thiabendazole and
 flexible bis(pyrazole) ligands: structures and properties for Hg(2+)
 recognition.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16486
_journal_page_last               16493
_journal_paper_doi               10.1039/c5dt02420j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C54 H43 Ag6 N16 O44 P S4 W12'
_chemical_formula_weight         4632.67
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-07-29 deposited with the CCDC.
2015-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                61.8910(10)
_cell_angle_beta                 82.9930(10)
_cell_angle_gamma                63.8760(10)
_cell_formula_units_Z            1
_cell_length_a                   13.7230(6)
_cell_length_b                   13.9629(6)
_cell_length_c                   14.3365(6)
_cell_measurement_reflns_used    5202
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.19
_cell_volume                     2162.81(16)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16186
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.322
_diffrn_reflns_theta_min         1.620
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    17.417
_exptl_absorpt_correction_T_max  0.087
_exptl_absorpt_correction_T_min  0.077
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8  March, 1995'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2077
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.140
_refine_diff_density_max         2.122
_refine_diff_density_min         -3.594
_refine_diff_density_rms         0.305
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         10795
_refine_ls_number_restraints     486
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0493
_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^)+(0.0385P)^2^+36.8253P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1131
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8599
_reflns_number_total             10795
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt02420j2.cif
_cod_data_source_block           compound-1
_cod_depositor_comments
'Adding full bibliography for 7036169--7036171.cif.'
_cod_database_code               7036169
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.167
_shelx_estimated_absorpt_t_max   0.194
_shelx_res_checksum              74268