Assembly of Keggin-/Dawson-type Polyoxotungstate Clusters with Different Metal Units and SeO32‒Heteroanion Templates
Chen, Wei-Chao; Yan, Li-Kai; Wu, Cai-Xia; Wang, Xin-Long; Shao, Kui-Zhan; Su, Zhong-Min; Wang, En-Bo; Crystal Growth & Design 14 (2014) 5099–; doi:10.1021/cg500719q

data_4511892
_publ_section_title
;
 Assembly of Keggin-/Dawson-type Polyoxotungstate Clusters with Different
 Metal Units and SeO32--Heteroanion Templates
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5099
_journal_paper_doi               10.1021/cg500719q
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C20 H120 K N10 Na O160 Se6 W38 Zr4'
_chemical_formula_weight         10948.29
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.483(2)
_cell_angle_beta                 95.186(2)
_cell_angle_gamma                94.100(2)
_cell_formula_units_Z            1
_cell_length_a                   14.1124(14)
_cell_length_b                   15.5421(16)
_cell_length_c                   20.970(2)
_cell_measurement_reflns_used    2288
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.7876
_cell_measurement_theta_min      2.2466
_cell_volume                     4392.5(8)
_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      296(2)
_diffrn_detector_area_resol_mean 0.01
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0577
_diffrn_reflns_av_sigmaI/netI    0.1158
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22955
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    26.368
_exptl_absorpt_correction_T_max  0.0788
_exptl_absorpt_correction_T_min  0.0707
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8 March, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.139
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4796
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;
;
_refine_diff_density_max         2.719
_refine_diff_density_min         -2.524
_refine_diff_density_rms         0.480
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1135
_refine_ls_number_reflns         15255
_refine_ls_number_restraints     447
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.1094
_refine_ls_R_factor_gt           0.0571
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0526P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1355
_reflns_number_gt                9468
_reflns_number_total             15255
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500719q_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4511888--4511892.cif.
;
_cod_original_cell_volume        4392.4(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4511892