Polyoxometalate-Induced New Self-Assemblies Based on Copper Ions and Bichelate-Bridging Ligands
Wang, Xin; Zhang, Mao-Mao; Hao, Xiu-Li; Wang, Yong-Hui; Wei, Ying; Liang, Fu-Shun; Xu, Li-Jie; Li, Yang-Guang; Crystal Growth & Design 13 (2013) 3454–; doi:10.1021/cg400353j

data_4507944
_publ_section_title
;
 Polyoxometalate-Induced New Self-Assemblies Based on Copper Ions and
 Bichelate-Bridging Ligands
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3454
_journal_paper_doi               10.1021/cg400353j
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C96 H90 Cu4 N24 O45 Si W12'
_chemical_formula_weight         4788.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 123.20(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.919(3)
_cell_length_b                   16.025(3)
_cell_length_c                   27.627(8)
_cell_measurement_temperature    150(2)
_cell_volume                     5897(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.1261
_diffrn_reflns_av_sigmaI/netI    0.1097
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            41340
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    12.457
_exptl_absorpt_correction_T_max  0.1896
_exptl_absorpt_correction_T_min  0.1281
_exptl_crystal_density_diffrn    2.697
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4424
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.086
_refine_diff_density_min         -1.440
_refine_diff_density_rms         0.279
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     773
_refine_ls_number_reflns         10197
_refine_ls_number_restraints     648
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1166
_refine_ls_R_factor_gt           0.0725
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0001P)^2^+146.6756P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1368
_reflns_number_gt                6657
_reflns_number_total             10197
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400353j_si_006.cif
_cod_data_source_block           wx3
_cod_original_cell_volume        5897(2)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4507944