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_4502582
_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            'C181 H207 Gd26 N26 O152 Zn1.5'
_chemical_formula_weight         9365.28
_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                88.5340(10)
_cell_angle_beta                 85.6520(10)
_cell_angle_gamma                72.9790(10)
_cell_formula_units_Z            2
_cell_length_a                   19.6213(15)
_cell_length_b                   22.1850(17)
_cell_length_c                   34.654(3)
_cell_measurement_reflns_used    53790
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.75
_cell_measurement_theta_min      1.75
_cell_volume                     14382(2)
_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 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0718
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            76764
_diffrn_reflns_theta_full        25.75
_diffrn_reflns_theta_max         25.75
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    6.122
_exptl_absorpt_correction_T_max  0.5033
_exptl_absorpt_correction_T_min  0.4054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Bloc
_exptl_crystal_F_000             8800
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         3.860
_refine_diff_density_min         -3.332
_refine_diff_density_rms         0.289
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1714
_refine_ls_number_reflns         53790
_refine_ls_number_restraints     121
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0665
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0957P)^2^+120.9413P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1784
_refine_ls_wR_factor_ref         0.1942
_reflns_number_gt                38135
_reflns_number_total             53790
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg9014064_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'Triclinc' was replaced with
'triclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        14382.5(19)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C181 H207 Gd26 N26 O152 Zn1.50'
_cod_database_code               4502582