Assembly of copper‒tetrazole frameworks with role-changeable Keggin clusters: syntheses, structures, solvent-dependent luminescence and electrochemistry properties
Shi, Zhen-yu; Zhang, Zhe-yu; Peng, Jun; Yu, Xia; Wang, Xiang; CrystEngComm 15 (2013) 7199–; doi:10.1039/c3ce41008k

data_7210419
_publ_section_title
;
 Assembly of copper--tetrazole frameworks with role-changeable Keggin
 clusters: syntheses, structures, solvent-dependent luminescence and
 electrochemistry properties
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              7199
_journal_paper_doi               10.1039/c3ce41008k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C20 H16 Cu2 N12 O23 Si0.5 W6'
_chemical_formula_weight         2036.67
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.3310(10)
_cell_angle_beta                 107.3970(10)
_cell_angle_gamma                94.7170(10)
_cell_formula_units_Z            2
_cell_length_a                   11.5240(11)
_cell_length_b                   12.8780(13)
_cell_length_c                   14.4980(14)
_cell_measurement_temperature    293(2)
_cell_volume                     1925.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0640
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12778
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    19.048
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1826
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.375
_refine_diff_density_min         -3.500
_refine_diff_density_rms         0.306
_refine_ls_extinction_coef       0.00018(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         9149
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0495P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1122
_reflns_number_gt                6773
_reflns_number_total             9149
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41008k.txt
_cod_data_source_block           p-1
_cod_original_sg_symbol_H-M      p-1
_cod_original_formula_sum        'C20 H16 Cu2 N12 O23 Si0.50 W6'
_cod_database_code               7210419