Molecular and Multidimensional Organic−Inorganic Hybrids Based on Polyoxometalates and Copper Coordination Polymer with Mixed 4,4‘-Bipyridine and 2,2‘-Bipyridine Ligands
Jin, Hua; Qi, Yanfei; Wang, Enbo; Li, Yangguang; Wang, Xinlong; Qin, Chao; Chang, Song; Crystal Growth & Design 6 (2006) 2693–; doi:10.1021/cg060303q

data_4508796
_publ_section_title
;
 Molecular and Multidimensional Organic&#x2212;Inorganic Hybrids Based on
 Polyoxometalates and Copper Coordination Polymer with Mixed
 4,4&#x2018;-Bipyridine and 2,2&#x2018;-Bipyridine Ligands
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2693
_journal_paper_doi               10.1021/cg060303q
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C50 H40 Cu4 N10 O44 Si W12'
_chemical_formula_weight         3973.37
_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                109.90(3)
_cell_angle_beta                 102.97(3)
_cell_angle_gamma                98.53(3)
_cell_formula_units_Z            1
_cell_length_a                   10.929(2)
_cell_length_b                   13.615(3)
_cell_length_c                   13.843(3)
_cell_measurement_reflns_used    14312
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.04
_cell_volume                     1829.8(9)
_computing_cell_refinement       'rapid auto'
_computing_data_collection       'rapid auto'
_computing_data_reduction        'rapid auto'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.01
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_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  0.0710
_diffrn_reflns_av_sigmaI/netI    0.0916
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14312
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    20.026
_exptl_absorpt_correction_T_max  0.007
_exptl_absorpt_correction_T_min  0.003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(blessing, 1995, 1997)'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    3.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1780
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         3.379
_refine_diff_density_min         -4.286
_refine_diff_density_rms         0.377
_refine_ls_extinction_coef       0.00070(17)
_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   1.227
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         6338
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.250
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0641
_refine_ls_shift/su_max          0.156
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1776
_refine_ls_wR_factor_ref         0.1888
_reflns_number_gt                5298
_reflns_number_total             6338
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060303qsup2.cif
_cod_data_source_block           1
_cod_original_cell_volume        1829.9(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4508796