Beauty, Symmetry, and Magnetocaloric Effect-Four-Shell Keplerates with 104 Lanthanide Atoms.
Peng, Jun-Bo; Kong, Xiang-Jian; Zhang, Qian-Chong; Orendáč, Martin; Prokleška, Jan; Ren, Yan-Ping; Long, La-Sheng; Zheng, Zhiping; Zheng, Lan-Sun; Journal of the American Chemical Society  (2014) 141218121523002–; doi:10.1021/ja5107749

data_4123149
_publ_section_title
;
 Beauty, Symmetry, and Magnetocaloric Effect-Four-Shell Keplerates with
 104 Lanthanide Atoms.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              141218121523002
_journal_paper_doi               10.1021/ja5107749
_journal_year                    2014
_chemical_formula_sum            'C116 H852 Cl28 Gd104 O676'
_chemical_formula_weight         30414.58
_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                64.603(2)
_cell_angle_beta                 65.165(2)
_cell_angle_gamma                60.816(2)
_cell_formula_units_Z            1
_cell_length_a                   28.065(4)
_cell_length_b                   28.197(4)
_cell_length_c                   28.503(4)
_cell_measurement_reflns_used    6850
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.757
_cell_measurement_theta_min      2.188
_cell_volume                     17142(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1871
_diffrn_reflns_av_sigmaI/netI    0.3843
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            124282
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    10.139
_exptl_absorpt_correction_T_max  0.4304
_exptl_absorpt_correction_T_min  0.2363
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.946
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             14088
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.432
_refine_diff_density_min         -2.742
_refine_diff_density_rms         0.452
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.904
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3398
_refine_ls_number_reflns         59746
_refine_ls_number_restraints     1459
_refine_ls_restrained_S_all      0.896
_refine_ls_R_factor_all          0.2056
_refine_ls_R_factor_gt           0.0986
_refine_ls_shift/su_max          0.180
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0410P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2066
_refine_ls_wR_factor_ref         0.2281
_reflns_number_gt                19418
_reflns_number_total             59746
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5107749_si_002.cif
_cod_data_source_block           Gd104
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        17142(5)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               4123149
_platon_gd104_details
;
SQUEEZE removed 2 disordered ethanol moleculesa and 140 disordered 
water molecules per formula unit. This valueis calculated 
based upon elemental analysis data.
;