New compounds constructed from polyoxometalates and transition metal coordination complexes with lower positive charge
Wang, Yan; Peng, Yu; Xiao, Li-Na; Hu, Yang-Yang; Wang, La-Mei; Gao, Zhong-Min; Wang, Tie-Gang; Wu, Feng-Qing; Cui, Xiao-Bing; Xu, Ji-Qing; CrystEngComm 14 (2012) 1049–; doi:10.1039/c1ce05633f

data_7206938
_publ_section_title
;
 New compounds constructed from polyoxometalates and transition metal
 coordination complexes with lower positive charge
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              1049
_journal_paper_doi               10.1039/c1ce05633f
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C100 H80 B Cu5 N20 O40 W12'
_chemical_formula_weight         4736.55
_chemical_name_systematic
;
?
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.117(2)
_cell_length_b                   21.4312(16)
_cell_length_c                   19.6445(14)
_cell_measurement_temperature    296(2)
_cell_volume                     11837.4(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0661
_diffrn_reflns_av_sigmaI/netI    0.0815
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            63827
_diffrn_reflns_theta_full        26.09
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    12.570
_exptl_absorpt_correction_T_max  0.7695
_exptl_absorpt_correction_T_min  0.0930
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8712
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.543
_refine_diff_density_min         -1.974
_refine_diff_density_rms         0.460
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.284(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1364
_refine_ls_number_reflns         21308
_refine_ls_number_restraints     104
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.056
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0681P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1340
_reflns_number_gt                14964
_reflns_number_total             21308
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05633f.txt
_cod_data_source_block           k_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      pna2(1)
_cod_database_code               7206938