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_7036171
_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            'C42 H49 Ag4 Mo12 N14 O42 P S2'
_chemical_formula_weight         3099.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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
;
2015-08-01 deposited with the CCDC.
2015-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.3830(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.7828(6)
_cell_length_b                   18.2643(8)
_cell_length_c                   14.7157(6)
_cell_measurement_reflns_used    6271
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.81
_cell_measurement_theta_min      2.66
_cell_volume                     3724.4(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 0.997
_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  0.0245
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20597
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.222
_diffrn_reflns_theta_min         1.845
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    3.150
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_exptl_absorpt_correction_T_min  0.538
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_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8  March, 1995'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.763
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
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_refine_diff_density_max         1.095
_refine_diff_density_min         -1.128
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         7498
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0442
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0469P)^2^+21.1966P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1191
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5585
_reflns_number_total             7498
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt02420j2.cif
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_cod_depositor_comments
'Adding full bibliography for 7036169--7036171.cif.'
_cod_database_code               7036171
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.571
_shelx_estimated_absorpt_t_max   0.633
_shelx_res_checksum              88210