Metal-Controlled Assembly of Near-Infrared-Emitting Pentanuclear Lanthanide β-Diketone Clusters
Xiao-Yan Chen; Xiaoping Yang; Bradley J. Holliday; Inorganic Chemistry 49 (2010) 2583–2585; doi:10.1021/ic902513z

data_4315192
_publ_section_title
;
 Metal-Controlled Assembly of Near-Infrared-Emitting Pentanuclear
 Lanthanide \b-Diketone Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2583
_journal_page_last               2585
_journal_paper_doi               10.1021/ic902513z
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety
'10 C15 H11 O2 1-, 5 O H 1-, 5 Gd 3+, 5 C2 H3 N'
_chemical_formula_sum            'C160 H130 Gd5 N5 O25'
_chemical_formula_weight         3308.94
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.124(2)
_cell_angle_beta                 88.817(3)
_cell_angle_gamma                89.353(3)
_cell_formula_units_Z            4
_cell_length_a                   17.3255(4)
_cell_length_b                   22.8866(4)
_cell_length_c                   36.0945(6)
_cell_measurement_reflns_used    20191
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1
_cell_volume                     14051.8(5)
_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      153(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       \w-scans
_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  0.0505
_diffrn_reflns_av_sigmaI/netI    0.1440
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            61808
_diffrn_reflns_theta_full        24.95
_diffrn_reflns_theta_max         24.95
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    2.401
_exptl_absorpt_correction_T_max  0.58
_exptl_absorpt_correction_T_min  0.41
_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    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             6580
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.677
_refine_diff_density_min         -1.411
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.406
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     3373
_refine_ls_number_reflns         46982
_refine_ls_number_restraints     4425
_refine_ls_restrained_S_all      1.400
_refine_ls_R_factor_all          0.1671
_refine_ls_R_factor_gt           0.0871
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1264
_reflns_number_gt                27182
_reflns_number_total             46982
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902513z_si_002_2.cif
_cod_data_source_block           cluster-2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4315192