Two nanosized 3d-4f clusters featuring four Ln6 octahedra encapsulating a Zn4 tetrahedron
Xiu-Ying Zheng; Shi-Qiang Wang; Wen Tang; Gui-Lin Zhuang; Xiang-Jian Kong; Yan-Ping Ren; La-Sheng Long; Lan-Sun Zheng; Chem.Commun. 51 (2015) 10687–; doi:10.1039/C5cc02397A

data_7117335
_publ_section_title
;
 Two nanosized 3d-4f clusters featuring four Ln6 octahedra encapsulating a
 Zn4 tetrahedron
;
_journal_name_full               Chem.Commun.
_journal_page_first              10687
_journal_paper_doi               10.1039/C5cc02397A
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C24 H256 Cl14 Gd24 O217 Zn4'
_chemical_formula_weight         8550.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   37.4763(2)
_cell_length_b                   37.4763(2)
_cell_length_c                   37.4763(2)
_cell_measurement_reflns_used    13738
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.8720
_cell_measurement_theta_min      3.5960
_cell_volume                     52634.5(5)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            34444
_diffrn_reflns_theta_full        24.95
_diffrn_reflns_theta_max         24.95
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    6.560
_exptl_absorpt_correction_T_max  0.3537
_exptl_absorpt_correction_T_min  0.3537
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.158
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             32240
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         2.858
_refine_diff_density_min         -3.521
_refine_diff_density_rms         0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         2314
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0651P)^2^+3590.9363P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1331
_refine_ls_wR_factor_ref         0.1375
_reflns_number_gt                2017
_reflns_number_total             2314
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc02397a2_4.cif
_cod_data_source_block           compound1_a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'cubic ' changed to 'cubic' according
to the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3392 2015-05-12 13:50:21Z andrius 
;
_cod_original_cell_volume        52634.4(5)
_cod_original_sg_symbol_H-M      Fm-3m
_cod_database_code               7117335
_platon_compound1_details
;
Because of disorder, four ClO4- and 40 water molecules were omited per 
formula unit. This valueis calculated based upon elemental analysis data,
and TGA data.
;
_cod_duplicate_entry 7117333