A Series of Novel Lanthanide(III) Trisulfonates Based on Dinuclear Clusters
Yi, Fei-Yan; Lin, Qi-Pu; Zhou, Tian-Hua; Mao, Jiang-Gao; Crystal Growth & Design 10 (2010) 1788–; doi:10.1021/cg901463f

data_4502647
_publ_section_title
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 A Series of Novel Lanthanide(III) Trisulfonates Based on Dinuclear
 Clusters
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1788
_journal_paper_doi               10.1021/cg901463f
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C60 H62 N8 O32 S6 Tb2'
_chemical_formula_weight         1917.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 101.368(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.766(4)
_cell_length_b                   19.555(5)
_cell_length_c                   25.009(7)
_cell_measurement_reflns_used    15229
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4719
_cell_measurement_theta_min      3.0007
_cell_volume                     7080(3)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Mercury70 (2x2 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  0.0641
_diffrn_reflns_av_sigmaI/netI    0.0631
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            54567
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    2.255
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.618
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            buff
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3840
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.396
_refine_diff_density_min         -1.429
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     shelxl
_refine_ls_goodness_of_fit_ref   1.141
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     982
_refine_ls_number_reflns         16066
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0648
_refine_ls_shift/su_max          0.107
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0464P)^2^+19.6143P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1495
_reflns_number_gt                12854
_reflns_number_total             16066
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg901463f_si_001.cif
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        7079(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4502647