Lanthanide discs chill well and relax slowly
Joseph W. Sharples; Yan-Zhen Zheng; Floriana Tuna; Eric J. L. McInnes; David Collison; Chem.Commun. 47 (2011) 7650–; doi:10.1039/c1cc12252e

data_7106596
_publ_section_title
;
 Lanthanide discs chill well and relax slowly
;
_journal_name_full               Chem.Commun.
_journal_page_first              7650
_journal_paper_doi               10.1039/c1cc12252e
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C154 H164 Gd7 N4 O42'
_chemical_formula_weight         3843.64
_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                97.2230(10)
_cell_angle_beta                 113.8990(10)
_cell_angle_gamma                114.9720(10)
_cell_formula_units_Z            1
_cell_length_a                   16.1991(8)
_cell_length_b                   16.3943(8)
_cell_length_c                   17.2829(9)
_cell_measurement_temperature    100(2)
_cell_volume                     3551.8(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0685
_diffrn_reflns_av_sigmaI/netI    0.1105
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24854
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    3.306
_exptl_absorpt_correction_T_max  0.7552
_exptl_absorpt_correction_T_min  0.2998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1900
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.09
_refine_diff_density_max         5.097
_refine_diff_density_min         -3.775
_refine_diff_density_rms         0.318
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         12349
_refine_ls_number_restraints     1056
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.1263
_refine_ls_R_factor_gt           0.1013
_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^)+(0.0769P)^2^+116.0377P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2174
_refine_ls_wR_factor_ref         0.2293
_reflns_number_gt                9715
_reflns_number_total             12349
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc12252e.txt
_cod_data_source_block           gdm
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7106596