Self-Assembly of Novel Dye Molecules and [Cd8(SPh)12]4+ Cubic Clusters into Three-Dimensional Photoluminescent Superlattice
Nanfeng Zheng; Xianhui Bu; Pingyun Feng; Journal of the American Chemical Society 124 (2002) 9688–9689; doi:10.1021/ja020480p

data_4115042
_publ_section_title
;
 Self-Assembly of Novel Dye Molecules and [Cd8(SPh)12]4+ Cubic Clusters
 into Three-Dimensional Photoluminescent Superlattice
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9688
_journal_page_last               9689
_journal_paper_doi               10.1021/ja020480p
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C124 H106 Cd8 N8 O16 S15'
_chemical_formula_weight         3344.27
_chemical_name_common            UCR-9
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.570(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   27.156(3)
_cell_length_b                   26.242(3)
_cell_length_c                   13.2949(16)
_cell_measurement_temperature    293(2)
_cell_volume                     9473.8(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0693
_diffrn_reflns_av_sigmaI/netI    0.0694
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            24365
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.08
_exptl_absorpt_coefficient_mu    1.089
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_F_000             3316
_refine_diff_density_max         1.908
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         8549
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0740
_refine_ls_shift/su_max          0.151
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1778P)^2^+15.8757P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2611
_refine_ls_wR_factor_ref         0.2860
_reflns_number_gt                5575
_reflns_number_total             8549
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja020480p.cif
_cod_data_source_block           datam
_cod_original_cell_volume        9474(2)
_cod_database_code               4115042