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_4123148
_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 Nd104 O676'
_chemical_formula_weight         29061.54
_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                77.113(2)
_cell_angle_beta                 61.544(3)
_cell_angle_gamma                71.479(3)
_cell_formula_units_Z            1
_cell_length_a                   28.4235(9)
_cell_length_b                   29.0435(8)
_cell_length_c                   29.0487(9)
_cell_measurement_reflns_used    10623
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.4452
_cell_measurement_theta_min      2.6524
_cell_volume                     19917.0(12)
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.,'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1684
_diffrn_reflns_av_sigmaI/netI    0.3307
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            168667
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    6.846
_exptl_absorpt_correction_T_max  0.4266
_exptl_absorpt_correction_T_min  0.3721
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    2.423
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             13672
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         4.142
_refine_diff_density_min         -2.451
_refine_diff_density_rms         0.402
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.887
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3740
_refine_ls_number_reflns         70012
_refine_ls_number_restraints     1745
_refine_ls_restrained_S_all      0.880
_refine_ls_R_factor_all          0.1915
_refine_ls_R_factor_gt           0.0868
_refine_ls_shift/su_max          0.193
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0334P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1741
_refine_ls_wR_factor_ref         0.2166
_reflns_number_gt                27349
_reflns_number_total             70012
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5107749_si_002.cif
_cod_data_source_block           Nd104-triclinic
_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        19917.1(10)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               4123148
_platon_nd104-triclinic_details
;
SQUEEZE removed 2 disordered ethanol moleculesa and 140 disordered 
water molecules per formula unit. This valueis calculated 
based upon elemental analysis data.
;