Two polymeric 36-metal pure lanthanide nanosize clusters
Wu, Mingyan; Jiang, Feilong; Kong, Xiangjian; Yuan, Daqiang; Long, Lasheng; Al-Thabaiti, Shaeel A.; Hong, Maochun; Chemical Science 4 (2013) 3104–; doi:10.1039/c3sc50887k

data_1514775
_publ_section_title
;
 Two polymeric 36-metal pure lanthanide nanosize clusters
;
_journal_issue                   8
_journal_name_full               'Chemical Science'
_journal_page_first              3104
_journal_paper_doi               10.1039/c3sc50887k
_journal_volume                  4
_journal_year                    2013
_chemical_formula_sum            'C216 H289 Cl2 Dy36 N51 O193'
_chemical_formula_weight         12608.88
_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                94.32
_cell_angle_beta                 115.373(2)
_cell_angle_gamma                115.6390(10)
_cell_formula_units_Z            1
_cell_length_a                   21.545(4)
_cell_length_b                   22.886(5)
_cell_length_c                   23.170(4)
_cell_measurement_reflns_used    26269
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.5165
_cell_measurement_theta_min      2.0066
_cell_volume                     8817(3)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Mercury2 (1x1 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.1222
_diffrn_reflns_av_sigmaI/netI    0.1139
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            97598
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    7.641
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6235
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             5896
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         4.101
_refine_diff_density_min         -3.611
_refine_diff_density_rms         0.663
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1894
_refine_ls_number_reflns         34416
_refine_ls_number_restraints     187
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1141P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1690
_reflns_number_gt                29020
_reflns_number_total             34416
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3sc50887k.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        8816(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1514775