Anion-Dependent Self-Assembly of Near-Infrared Luminescent 24- and 32-Metal Cd-Ln Complexes with Drum-like Architectures
Xiaoping Yang; Desmond Schipper; Richard A. Jones; Lauren A. Lytwak; Bradley J. Holliday; Shaoming Huang; Journal of the American Chemical Society 135 (2013) 8468–8471; doi:10.1021/ja4031243

data_4119911
_publ_section_title
;
 Anion-Dependent Self-Assembly of Near-Infrared Luminescent 24- and
 32-Metal Cd-Ln Complexes with Drum-like Architectures
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8468
_journal_page_last               8471
_journal_paper_doi               10.1021/ja4031243
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C254 H317 Cd18 Cl8 N18 Nd6 O92'
_chemical_formula_sum            'C254 H317 Cd18 Cl8 N18 Nd6 O92'
_chemical_formula_weight         8266.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           147
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   51.623(7)
_cell_length_b                   51.623(7)
_cell_length_c                   24.455(5)
_cell_measurement_reflns_used    23530
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.9884
_cell_measurement_theta_min      1.0713
_cell_volume                     56440(16)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      223(1)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Mercury2 (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710747
_diffrn_reflns_av_R_equivalents  0.1179
_diffrn_reflns_av_sigmaI/netI    0.1429
_diffrn_reflns_limit_h_max       61
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       61
_diffrn_reflns_limit_k_min       -61
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            266663
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    1.928
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7503
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'DENZO and Scalepack (Otwinoski and Minor, 1997)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_description       Block
_exptl_crystal_F_000             24378
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         4.143
_refine_diff_density_min         -2.908
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     3577
_refine_ls_number_reflns         63260
_refine_ls_number_restraints     2381
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1520
_refine_ls_R_factor_gt           0.0808
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1136P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1926
_refine_ls_wR_factor_ref         0.2268
_reflns_number_gt                32843
_reflns_number_total             63260
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja4031243_si_006.cif
_cod_data_source_block           complex-1
_cod_original_sg_symbol_Hall     -P3
_cod_database_code               4119911