Myo-inositol supported heterometallic Dy24M2 (M = Ni, Mn) cages
Liu, Da-Peng; Peng, Jun-Bo; Lin, Xin-Ping; Huang, Que; Kong, Xiang-Jian; Long, La-Sheng; Huang, Rong-Bin; Zheng, Lan-Sun; CrystEngComm 16 (2014) 5527–; doi:10.1039/c4ce00362d

data_7215673
_publ_section_title
;
 Myo-inositol supported heterometallic Dy24M2 (M = Ni, Mn) cages
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              5527
_journal_paper_doi               10.1039/c4ce00362d
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C104 H458 Cl29 Dy25 Ni2 O364'
_chemical_formula_weight         12742.67
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/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                120.00
_cell_formula_units_Z            2
_cell_length_a                   25.5089(9)
_cell_length_b                   25.5089(9)
_cell_length_c                   34.3318(17)
_cell_measurement_reflns_used    5481
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.9654
_cell_measurement_theta_min      2.7072
_cell_volume                     19346.9(14)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_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  0.1672
_diffrn_reflns_av_sigmaI/netI    0.2339
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            43433
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    5.191
_exptl_absorpt_correction_T_max  0.5747
_exptl_absorpt_correction_T_min  0.4906
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            light-green
_exptl_crystal_density_diffrn    2.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             12386
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         3.048
_refine_diff_density_min         -1.295
_refine_diff_density_rms         0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.853
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         11507
_refine_ls_number_restraints     109
_refine_ls_restrained_S_all      0.851
_refine_ls_R_factor_all          0.1879
_refine_ls_R_factor_gt           0.0893
_refine_ls_shift/su_max          0.193
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[\s^2^(Fo^2^)+(0.0614P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1902
_refine_ls_wR_factor_ref         0.2274
_reflns_number_gt                4113
_reflns_number_total             11507
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00362d2.cif
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7215673--7215674.cif.
;
_cod_original_sg_symbol_H-M      P6(3)/m
_cod_database_code               7215673
_platon_compound1_details
;
SQUEEZE removed 4 disordered ethanol molecules, 80 disordered 
water molecules and 24 CLO4- per formula unit. This valueis calculated 
based upon elemental analysis data and TGA data.
;