Two Polyoxophosphotungstates Formed by Wells−Dawson Cores Linked through W−O−W Linkages
Lin, Bi-Zhou; He, Li-Wen; Xu, Bai-Huan; Li, Xiao-Li; Li, Zhen; Liu, Pei-De; Crystal Growth & Design 9 (2009) 273–; doi:10.1021/cg8004486

data_4511172
_publ_section_title
;
 Two Polyoxophosphotungstates Formed by Wells&#x2212;Dawson Cores Linked
 through W&#x2212;O&#x2212;W Linkages
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              273
_journal_paper_doi               10.1021/cg8004486
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety
;
[Hen][Cu(en)2(H2O)]2[Cu(en)2(H2O)2]0.5[{Cu(en)2}
{Cu(en)2(H2O)P2W18O61}2],en,16.35H2O
;
_chemical_formula_sum            'C26 H147.7 Cu5.5 N26 O143.35 P4 W36'
_chemical_formula_weight         10210.62
_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                72.139(2)
_cell_angle_beta                 79.695(2)
_cell_angle_gamma                84.270(2)
_cell_formula_units_Z            2
_cell_length_a                   13.0990(5)
_cell_length_b                   21.4937(8)
_cell_length_c                   30.6223(11)
_cell_measurement_reflns_used    7133
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      22.21
_cell_measurement_theta_min      2.62
_cell_volume                     8064.4(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0571
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            66538
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         0.71
_exptl_absorpt_coefficient_mu    26.420
_exptl_absorpt_correction_T_max  0.4546
_exptl_absorpt_correction_T_min  0.1233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    4.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9032
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.919
_refine_diff_density_min         -1.704
_refine_diff_density_rms         0.326
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2175
_refine_ls_number_reflns         33269
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0391P)^2^+5.0610P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0935
_reflns_number_gt                22957
_reflns_number_total             33269
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cg8004486_si_002.cif
_cod_data_source_block           (I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-Scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_original_formula_sum        'C26 H147.70 Cu5.50 N26 O143.35 P4 W36'
_cod_database_code               4511172