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_4119912
_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 Gd6 N18 O92'
_chemical_formula_sum            'C254 H317 Cd18 Cl8 Gd6 N18 O92'
_chemical_formula_weight         8344.56
_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                   51.282(7)
_cell_length_b                   51.282(7)
_cell_length_c                   24.391(5)
_cell_measurement_reflns_used    36190
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.2871
_cell_measurement_theta_min      1.0522
_cell_volume                     55551(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 0.970
_diffrn_measured_fraction_theta_max 0.970
_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  0.0898
_diffrn_reflns_av_sigmaI/netI    0.0732
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_k_max       60
_diffrn_reflns_limit_k_min       -58
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            449151
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    2.192
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5143
_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    1.497
_exptl_crystal_description       Block
_exptl_crystal_F_000             24522
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         3.967
_refine_diff_density_min         -2.192
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     3598
_refine_ls_number_reflns         63224
_refine_ls_number_restraints     2392
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0674
_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^)+(0.1020P)^2^+154.0389P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1765
_refine_ls_wR_factor_ref         0.1926
_reflns_number_gt                40541
_reflns_number_total             63224
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja4031243_si_007.cif
_cod_data_source_block           complex-2
_cod_original_cell_volume        55550(16)
_cod_original_sg_symbol_Hall     -P3
_cod_database_code               4119912