Two 3D Coordination Frameworks Based on Nanosized Huge Ln26(Ln = Dy and Gd) Spherical Clusters
Huang, Lian; Han, Lijie; Feng, Wenjun; Zheng, Lei; Zhang, Zhibin; Xu, Yan; Chen, Qi; Zhu, Dunru; Niu, Shuyun; Crystal Growth & Design 10 (2010) 2548–; doi:10.1021/cg9014064

data_4502581
_publ_section_title
;
 Two 3D Coordination Frameworks Based on Nanosized Huge Ln26(Ln = Dy and
 Gd) Spherical Clusters
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2548
_journal_paper_doi               10.1021/cg9014064
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C177 H208 Dy26 N25 O154 Zn1.5'
_chemical_formula_weight         9472.74
_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                89.001(2)
_cell_angle_beta                 82.486(2)
_cell_angle_gamma                68.359(2)
_cell_formula_units_Z            2
_cell_length_a                   21.107(2)
_cell_length_b                   21.185(2)
_cell_length_c                   36.323(4)
_cell_measurement_reflns_used    51400
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.93
_cell_measurement_theta_min      1.87
_cell_volume                     14959(3)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker apex II'
_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  0.0609
_diffrn_reflns_av_sigmaI/netI    0.1370
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            75122
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    6.616
_exptl_absorpt_correction_T_max  0.5874
_exptl_absorpt_correction_T_min  0.5040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            Light-yellow
_exptl_crystal_density_diffrn    2.103
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Bloc
_exptl_crystal_F_000             8876
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.912
_refine_diff_density_min         -2.647
_refine_diff_density_rms         0.333
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1674
_refine_ls_number_reflns         51400
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0670
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1677
_refine_ls_wR_factor_ref         0.1906
_reflns_number_gt                31988
_reflns_number_total             51400
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg9014064_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        14960(3)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C177 H208 Dy26 N25 O154 Zn1.50'
_cod_database_code               4502581