Cation-mediated optical resolution and anticancer activity of chiral polyoxometalates built from entirely achiral building blocks
Zhang, Zhi-Ming; Duan, Xiaopin; Yao, Shuang; Wang, Zhishu; Lin, Zekai; Li, Yang-Guang; Long, La-Sheng; Wang, En-Bo; Lin, Wenbin; Chem. Sci. 7 (2016) 4220–; doi:10.1039/C5SC04408A

data_1542747
_publ_section_title
;
 Cation-mediated optical resolution and anticancer activity of chiral
 polyoxometalates built from entirely achiral building blocks
;
_journal_issue                   7
_journal_name_full               'Chem. Sci.'
_journal_page_first              4220
_journal_paper_doi               10.1039/C5SC04408A
_journal_volume                  7
_journal_year                    2016
_chemical_formula_sum            'C60 H235 Cl Co4 N49 O133 Sb9 W24'
_chemical_formula_weight         9551.29
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-10-15 deposited with the CCDC.
2016-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 119.618(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.9241(13)
_cell_length_b                   26.1040(15)
_cell_length_c                   42.1665(19)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      15.81
_cell_measurement_theta_min      0.64
_cell_volume                     20979(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.0877
_diffrn_reflns_av_sigmaI/netI    0.0735
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            239155
_diffrn_reflns_theta_full        15.81
_diffrn_reflns_theta_max         15.81
_diffrn_reflns_theta_min         0.64
_exptl_absorpt_coefficient_mu    3.274
_exptl_absorpt_correction_T_max  0.8534
_exptl_absorpt_correction_T_min  0.5197
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    3.024
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             17448
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.566
_refine_diff_density_min         -2.785
_refine_diff_density_rms         0.646
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2371
_refine_ls_number_reflns         50185
_refine_ls_number_restraints     322
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1337
_refine_ls_wR_factor_ref         0.1562
_reflns_number_gt                38492
_reflns_number_total             50185
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc04408a2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 1542746--1542747.cif.
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1542747