Copper based metal-organic molecular ring with inserted Keggin-type polyoxometalate: a stable photofunctional host-guest molecular system
Zhiyong Fu; Yu Zeng; Xiaoling Liu; Desheng Song; Shijun Liao; Jingcao Dai; Chem.Commun. 48 (2012) 6154–; doi:10.1039/c2cc32019c

data_7107849
_publ_section_title
;
 Copper based metal-organic molecular ring with inserted Keggin-type
 polyoxometalate: a stable photofunctional host-guest molecular system
;
_journal_name_full               Chem.Commun.
_journal_page_first              6154
_journal_paper_doi               10.1039/c2cc32019c
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C72 H56 Cu5 N24 O46 P W12'
_chemical_formula_weight         4548.28
_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                113.293(3)
_cell_angle_beta                 93.737(3)
_cell_angle_gamma                113.824(3)
_cell_formula_units_Z            1
_cell_length_a                   13.568(3)
_cell_length_b                   13.626(3)
_cell_length_c                   16.085(3)
_cell_measurement_reflns_used    8136
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.56
_cell_volume                     2407.5(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_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  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0615
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16346
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    15.466
_exptl_absorpt_correction_T_max  0.101
_exptl_absorpt_correction_T_min  0.002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    3.137
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.15
_refine_diff_density_max         3.672
_refine_diff_density_min         -2.987
_refine_diff_density_rms         0.349
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         8136
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0705P)^2^+52.8366P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1440
_reflns_number_gt                6671
_reflns_number_total             8136
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc32019c.txt
_cod_data_source_block           1
_cod_original_cell_volume        2407.4(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7107849