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_4305483
_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            'C15 H75 Cu N5 Na3 O76 P2 W17'
_chemical_formula_weight         4861.70
_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                84.01(3)
_cell_angle_beta                 89.52(3)
_cell_angle_gamma                68.41(3)
_cell_formula_units_Z            2
_cell_length_a                   12.856(3)
_cell_length_b                   15.712(3)
_cell_length_c                   22.730(5)
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.02
_cell_volume                     4243.6(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 0.01
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.1188
_diffrn_reflns_av_sigmaI/netI    0.1514
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            33055
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    23.344
_exptl_absorpt_correction_T_max  0.1513
_exptl_absorpt_correction_T_min  0.0894
_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    3.805
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4316
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         3.087
_refine_diff_density_min         -2.810
_refine_diff_density_rms         0.481
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     897
_refine_ls_number_reflns         14626
_refine_ls_number_restraints     211
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1390
_refine_ls_R_factor_gt           0.0742
_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^)+(0.0608P)^2^+39.6386P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1760
_reflns_number_gt                8466
_reflns_number_total             14626
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800479k-file004_3.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4243.9(15)
_cod_database_code               4305483