A host-guest complex between a metal-organic cyclotriveratrylene analog and a polyoxometalate: [Cu6(4,7-phenanthroline)8(MeCN)4]2PM12O40(M = Mo or W).
Knaust, Jacqueline M; Inman, Chad; Keller, Steven W; Chemical communications (Cambridge, England)  (2004) 492–493; doi:10.1039/b309255k

data_7102492
_publ_section_title
;
 A host-guest complex between a metal-organic cyclotriveratrylene
 analog and a polyoxometalate:
 [Cu6(4,7-phenanthroline)8(MeCN)4]2PM12O40(M = Mo or W).
;
_journal_issue                   5
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              492
_journal_page_last               493
_journal_paper_doi               10.1039/b309255k
_journal_year                    2004
_chemical_formula_sum            'C62 H51 Cu3 N11 O42 P W12'
_chemical_formula_weight         4049.93
_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
_cell_angle_alpha                80.380(13)
_cell_angle_beta                 87.904(14)
_cell_angle_gamma                72.383(12)
_cell_formula_units_Z            2
_cell_length_a                   13.173(10)
_cell_length_b                   15.903(12)
_cell_length_c                   21.171(15)
_cell_measurement_temperature    173(2)
_cell_volume                     4167(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_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  0.0944
_diffrn_reflns_av_sigmaI/netI    0.1010
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            29580
_diffrn_reflns_theta_full        27.15
_diffrn_reflns_theta_max         27.15
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    17.348
_exptl_crystal_density_diffrn    3.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3652
_refine_diff_density_max         5.476
_refine_diff_density_min         -5.689
_refine_diff_density_rms         0.586
_refine_ls_extinction_coef       0.00016(3)
_refine_ls_extinction_expression Fc^*^==kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1126
_refine_ls_number_reflns         17894
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1187
_refine_ls_R_factor_gt           0.0840
_refine_ls_shift/su_max          0.725
_refine_ls_shift/su_mean         0.121
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[\s^2^(Fo^2^)+(0.1417P)^2^+63.1037P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2132
_refine_ls_wR_factor_ref         0.2364
_reflns_number_gt                12355
_reflns_number_total             17894
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b309255k.txt
_cod_data_source_block           Compound_2
_cod_database_code               7102492