Controlled synthesis of a functionalized polytungstate ligand and a {MaMbMc(PW9)2} sandwich complex
Cao, Rui; O'Halloran, Kevin P.; Hillesheim, Daniel A.; Lense, Sheri; Hardcastle, Kenneth I.; Hill, Craig L.; CrystEngComm 13 (2011) 738–; doi:10.1039/c0ce00828a

data_7205538
_publ_section_title
;
 Controlled synthesis of a functionalized polytungstate ligand and a
 {MaMbMc(PW9)2} sandwich complex
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              738
_journal_paper_doi               10.1039/c0ce00828a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C8 H5 Cu K4 N O84 P2 Rb4 Sn W19'
_chemical_formula_sum            'C8 H5 Cu K4 N O84 P2 Rb4 Sn W19'
_chemical_formula_weight         5694.73
_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                69.222(7)
_cell_angle_beta                 80.827(8)
_cell_angle_gamma                70.812(8)
_cell_formula_units_Z            2
_cell_length_a                   12.071(7)
_cell_length_b                   17.845(10)
_cell_length_c                   24.577(13)
_cell_measurement_reflns_used    9635
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.14
_cell_measurement_theta_min      2.20
_cell_volume                     4669(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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_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  0.0594
_diffrn_reflns_av_sigmaI/netI    0.0600
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            87288
_diffrn_reflns_theta_full        30.39
_diffrn_reflns_theta_max         30.39
_diffrn_reflns_theta_min         0.89
_exptl_absorpt_coefficient_mu    26.170
_exptl_absorpt_correction_T_max  0.2286
_exptl_absorpt_correction_T_min  0.0588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    4.051
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4942
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         4.364
_refine_diff_density_min         -4.082
_refine_diff_density_rms         0.437
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1028
_refine_ls_number_reflns         26442
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0463P)^2^+100.1575P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1155
_reflns_number_gt                21191
_reflns_number_total             26442
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00828A.TXT
_cod_data_source_block           4
_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.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        4669(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7205538