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_4110534
_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            'C370 Cd32 Fe2 N15 S54'
_chemical_formula_weight         10093.59
_chemical_name_common            MOL-7CdS-FeTMPAL
_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   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.238(2)
_cell_angle_beta                 78.705(2)
_cell_angle_gamma                84.428(2)
_cell_formula_units_Z            2
_cell_length_a                   21.5681(9)
_cell_length_b                   22.3296(9)
_cell_length_c                   43.8461(19)
_cell_measurement_reflns_used    294
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      15.4
_cell_measurement_theta_min      3.8
_cell_volume                     20084.8(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.928
_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  0.0860
_diffrn_reflns_av_sigmaI/netI    0.1761
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       64
_diffrn_reflns_limit_l_min       -64
_diffrn_reflns_number            279863
_diffrn_reflns_theta_full        31.73
_diffrn_reflns_theta_max         31.73
_diffrn_reflns_theta_min         0.96
_diffrn_standards_decay_%        'Not measured'
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.051
_exptl_absorpt_correction_T_max  0.6073
_exptl_absorpt_correction_T_min  0.5255
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick,1996)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_description       'Fragment of Prism'
_exptl_crystal_F_000             9554
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.27
_refine_diff_density_max         3.956
_refine_diff_density_min         -2.249
_refine_diff_density_rms         0.273
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3195
_refine_ls_number_reflns         126489
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1569
_refine_ls_R_factor_gt           0.0683
_refine_ls_shift/su_max          0.095
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.6611P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2121
_refine_ls_wR_factor_ref         0.2389
_reflns_number_gt                54439
_reflns_number_total             126489
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0600062Bsi20060310_033049_5.cif
_cod_data_source_block           MOL-7CdS-FeTMPAL
_cod_database_code               4110534