A novel poly(polyoxometalate) built by {Cu9}/{Cu5} clusters and {PW9}/{PW10}/{PW11} lacunary fragments.
Fang, Wei-Hui; Wang, Wei-Dong; Yang, Guo-Yu; Dalton transactions (Cambridge, England : 2003) 44 (2015) 12546–12549; doi:10.1039/c5dt01999k

data_7035389
_publ_section_title
;
 A novel poly(polyoxometalate) built by {Cu9}/{Cu5} clusters and
 {PW9}/{PW10}/{PW11} lacunary fragments.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12546
_journal_page_last               12549
_journal_paper_doi               10.1039/c5dt01999k
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C42 H245 Cu27 N38 O270 P6 W60.5'
_chemical_formula_weight         18628.09
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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
_audit_update_record
;
2011-01-13 deposited with the CCDC.
2015-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                92.391(3)
_cell_angle_beta                 97.373(3)
_cell_angle_gamma                95.874(3)
_cell_formula_units_Z            1
_cell_length_a                   12.159(3)
_cell_length_b                   22.224(4)
_cell_length_c                   30.636(6)
_cell_measurement_temperature    293(2)
_cell_volume                     8154(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_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  0.0570
_diffrn_reflns_av_sigmaI/netI    0.0935
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            63655
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    23.089
_exptl_absorpt_correction_T_max  0.3632
_exptl_absorpt_correction_T_min  0.0778
_exptl_crystal_density_diffrn    3.793
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8273
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.155
_refine_diff_density_min         -3.273
_refine_diff_density_rms         0.446
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1952
_refine_ls_number_reflns         34903
_refine_ls_number_restraints     100
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0599
_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^)+(0.0666P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1445
_refine_ls_wR_factor_ref         0.1604
_reflns_number_gt                26017
_reflns_number_total             34903
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01999k2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7035389.cif.'
_cod_original_formula_sum        'C42 H245 Cu27 N38 O270 P6 W60.50'
_cod_database_code               7035389