Extended Organic-Inorganic Hybrids Based on Dawson and Double-Dawson-Type Polyoxometalates
Zhiming Zhang; Yangguang Li; Yonghui Wang; Yanfei Qi; Enbo Wang; Inorganic Chemistry 47 (2008) 7615–7622; doi:10.1021/ic800479k

data_4305482
_publ_contact_author_address
;
 Key Laboratory of Polyoxometalate Science of Ministry of Education, 
 Institute of Polyoxometalate Chemistry, 
 Department of Chemistry, 
 Northeast Normal University, 
 Changchun, Jilin, 
 130024 
 P. R. China
;
_publ_contact_author_email       wangeb889@nenu.edu.cn
_publ_contact_author_fax         +86-431-85098787
_publ_contact_author_name        'En-Bo Wang'
_publ_contact_author_phone       +86-431-85098787
_publ_section_title
;
Extended Organic-Inorganic Hybrids Based on Dawson and Double-Dawson-Type
Polyoxometalates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7615
_journal_page_last               7622
_journal_paper_doi               10.1021/ic800479k
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C23 H179 Cu6.5 N21 Na2 O165 P4 W34'
_chemical_formula_weight         10224.64
_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                103.7760(10)
_cell_angle_beta                 103.6730(10)
_cell_angle_gamma                106.5970(10)
_cell_formula_units_Z            2
_cell_length_a                   15.9675(8)
_cell_length_b                   22.8146(12)
_cell_length_c                   27.4263(14)
_cell_measurement_reflns_used    30785
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.47
_cell_volume                     8788.1(8)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\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  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0639
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            69791
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.47
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    23.079
_exptl_absorpt_correction_T_max  0.1293
_exptl_absorpt_correction_T_min  0.0907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    3.864
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9141
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         7.512
_refine_diff_density_min         -2.769
_refine_diff_density_rms         0.370
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2039
_refine_ls_number_reflns         30785
_refine_ls_number_restraints     400
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+377.1515P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1340
_refine_ls_wR_factor_ref         0.1516
_reflns_number_gt                21474
_reflns_number_total             30785
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800479k-file004_2.cif
_cod_data_source_block           2
_cod_original_formula_sum        'C23 H179 Cu6.50 N21 Na2 O165 P4 W34'
_cod_database_code               4305482