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_7210420
_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            'C60 H56.5 Cu6.5 N36 O44 Si W12'
_chemical_formula_weight         4633.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.867
_cell_length_b                   18.177
_cell_length_c                   22.425
_cell_measurement_temperature    293(2)
_cell_volume                     9728.648
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0788
_diffrn_reflns_av_sigmaI/netI    0.0699
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            47689
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    15.626
_exptl_crystal_density_diffrn    3.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8444
_refine_diff_density_max         3.297
_refine_diff_density_min         -1.611
_refine_diff_density_rms         0.288
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.141(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1421
_refine_ls_number_reflns         16141
_refine_ls_number_restraints     103
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          2.296
_refine_ls_shift/su_mean         0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0467P)^2^+29.0051P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.0979
_reflns_number_gt                14726
_reflns_number_total             16141
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41008k.txt
_cod_data_source_block           2
_cod_original_cell_volume        9728.6
_cod_original_formula_sum        'C60 H56.50 Cu6.50 N36 O44 Si W12'
_cod_database_code               7210420