Can tetrazole-functionalized ligands realize the role-control of Keggin-type POMs in hybrid frameworks?
Hu, Hailiang; Zhang, Weisong; Gong, Jingjing; Dong, Huan; Zhao, Fangfang; Huang, Hui; Liu, Yang; Zhang, Guangju; Kang, Zhenhui; CrystEngComm 16 (2014) 5642–; doi:10.1039/c4ce00293h

data_7216432
_publ_section_title
;
 Can tetrazole-functionalized ligands realize the role-control of
 Keggin-type POMs in hybrid frameworks?
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              5642
_journal_paper_doi               10.1039/c4ce00293h
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C8 H24 Cu2 Mo12 N16 O46.5 P S2'
_chemical_formula_weight         2461.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.917(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.380(2)
_cell_length_b                   20.382(3)
_cell_length_c                   31.993(4)
_cell_measurement_reflns_used    5647
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      2.571
_cell_measurement_theta_min      27.939
_cell_volume                     10579(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            27923
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    3.763
_exptl_absorpt_correction_T_max  0.7047
_exptl_absorpt_correction_T_min  0.5843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.091
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9320
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
SQUEEZE removed 2.5 water molecules per formula unit. This 
valueis calculated based upon volume/count_electrons analysis
and TG experiment.
;
_refine_diff_density_max         1.921
_refine_diff_density_min         -4.225
_refine_diff_density_rms         0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     770
_refine_ls_number_reflns         9309
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0479
_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^)+(0.0703P)^2^+290.1375P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1381
_reflns_number_gt                7677
_reflns_number_total             9309
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00293h2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C8 H24 Cu2 Mo12 N16 O46.50 P S2'
_cod_database_code               7216432