Metal-Chelate Dye-Controlled Organization of Cd32S14(SPh)404- Nanoclusters into Three-Dimensional Molecular and Covalent Open Architecture
Nanfeng Zheng; Haiwei Lu; Xianhui Bu; Pingyun Feng; Journal of the American Chemical Society 128 (2006) 4528–4529; doi:10.1021/ja060006+

data_4110533
_publ_section_title
;
 Metal-Chelate Dye-Controlled Organization of Cd32S14(SPh)404-
 Nanoclusters into Three-Dimensional Molecular and Covalent Open
 Architecture
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4528
_journal_page_last               4529
_journal_paper_doi               10.1021/ja060006+
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C312 H248 Cd32 Fe2 N12 S54'
_chemical_formula_weight         9604.96
_chemical_name_common            MOL-6CdS-FePAL
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.0610(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.9325(4)
_cell_length_b                   46.3439(9)
_cell_length_c                   34.2172(7)
_cell_measurement_reflns_used    322
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.3
_cell_measurement_theta_min      3.3
_cell_volume                     33172.4(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_av_sigmaI/netI    0.0638
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            203016
_diffrn_reflns_theta_full        20.19
_diffrn_reflns_theta_max         20.19
_diffrn_reflns_theta_min         0.74
_diffrn_standards_decay_%        'Not measured'
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.477
_exptl_absorpt_correction_T_max  0.6640
_exptl_absorpt_correction_T_min  0.6242
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick,1996)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.923
_exptl_crystal_description       'Fragment of Prism'
_exptl_crystal_F_000             18624
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.832
_refine_diff_density_min         -1.265
_refine_diff_density_rms         0.301
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1393
_refine_ls_number_reflns         31713
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1699
_refine_ls_R_factor_gt           0.0967
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1922P)^2^+550.5211P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2906
_refine_ls_wR_factor_ref         0.3599
_reflns_number_gt                17017
_reflns_number_total             31713
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0600062Bsi20060310_033049_4.cif
_cod_data_source_block           MOL-6CdS-FePAL
_cod_database_code               4110533