A diabolo-shaped Dy(9) cluster: synthesis, crystal structure and magnetic properties.
Xu, Xuebin; Zhao, Lang; Xu, Gong-Feng; Guo, Yun-Nan; Tang, Jinkui; Liu, Zhiliang; Dalton transactions (Cambridge, England : 2003) 40 (2011) 6440–6444; doi:10.1039/c1dt10450k

data_7015953
_publ_section_title
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 A diabolo-shaped Dy(9) cluster: synthesis, crystal structure and
 magnetic properties.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6440
_journal_page_last               6444
_journal_paper_doi               10.1039/c1dt10450k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C101 H160 Dy9 N8 O41'
_chemical_formula_weight         3604.87
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 95.073(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.351(3)
_cell_length_b                   19.9419(19)
_cell_length_c                   21.019(2)
_cell_measurement_reflns_used    9164
_cell_measurement_temperature    186(2)
_cell_measurement_theta_max      26.15
_cell_measurement_theta_min      2.61
_cell_volume                     13925(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      186(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            50676
_diffrn_reflns_theta_full        26.16
_diffrn_reflns_theta_max         26.16
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    4.836
_exptl_absorpt_correction_T_max  0.5508
_exptl_absorpt_correction_T_min  0.4601
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6976
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.653
_refine_diff_density_min         -1.824
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     740
_refine_ls_number_reflns         13892
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0661P)^2^+208.3923P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1304
_reflns_number_gt                11215
_reflns_number_total             13892
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10450k.txt
_cod_data_source_block           xuxb100124b_0m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7015953