Temperature-induced racemic compounds and chiral conglomerates based on polyoxometalates and lanthanides: syntheses, structures and catalytic properties
An, Haiyan; Wang, Lin; Hu, Ying; Fei, Fei; CrystEngComm 17 (2015) 1531–; doi:10.1039/C4CE01802H

data_7218711
_publ_section_title
;
 Temperature-induced racemic compounds and chiral conglomerates based on
 polyoxometalates and lanthanides: syntheses, structures and catalytic
 properties
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1531
_journal_paper_doi               10.1039/C4CE01802H
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'Co2 Eu2 H40 Mo10 O56'
_chemical_formula_weight         2317.50
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.436(5)
_cell_angle_beta                 85.442(5)
_cell_angle_gamma                89.734(5)
_cell_formula_units_Z            2
_cell_length_a                   12.360(4)
_cell_length_b                   13.803(4)
_cell_length_c                   14.183(4)
_cell_measurement_reflns_used    11088
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.50
_cell_volume                     2323.2(12)
_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      296(2)
_diffrn_detector_area_resol_mean 0.01
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       \w-2\q
_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  0.0581
_diffrn_reflns_av_sigmaI/netI    0.1156
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11088
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.084
_exptl_absorpt_correction_T_max  0.453
_exptl_absorpt_correction_T_min  0.323
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    3.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         3.532
_refine_diff_density_min         -3.401
_refine_diff_density_rms         0.441
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         7967
_refine_ls_number_restraints     174
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1363
_refine_ls_R_factor_gt           0.0977
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0331P)^2^+363.8127P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2268
_refine_ls_wR_factor_ref         0.2496
_reflns_number_gt                5499
_reflns_number_total             7967
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01802h1.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7218710--7218713.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'H40 Co2 Eu2 Mo10 O56'
_cod_database_code               7218711