Enantiomers of tetrahedral metal-organic cages: a new class of highly efficient G-quadruplex ligands with potential anticancer activities.
Xi, Sai-Fei; Bao, Ling-Yu; Lin, Jian-Guo; Liu, Qing-Zhu; Qiu, Ling; Zhang, Feng-Li; Wang, Yu-Xia; Ding, Zheng-Dong; Li, Ke; Gu, Zhi-Guo; Chemical communications (Cambridge, England) 52 (2016) 10261–10264; doi:10.1039/c6cc05743h

data_7124935
_publ_section_title
;
 Enantiomers of tetrahedral metal-organic cages: a new class of highly
 efficient G-quadruplex ligands with potential anticancer activities.
;
_journal_issue                   67
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10261
_journal_page_last               10264
_journal_paper_doi               10.1039/c6cc05743h
_journal_volume                  52
_journal_year                    2016
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C240 H264 N36 Ni4, 4Cl, 6(H2 O)'
_chemical_formula_sum            'C240 H276 Cl4 N36 Ni4 O6'
_chemical_formula_weight         4137.61
_space_group_IT_number           210
_space_group_name_Hall           'F 4d 2 3'
_space_group_name_H-M_alt        'F 41 3 2'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'F 4d 2 3'
_symmetry_space_group_name_H-M   'F 41 3 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-05-25 deposited with the CCDC.
2016-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   39.2624(10)
_cell_length_b                   39.2624(10)
_cell_length_c                   39.2624(10)
_cell_measurement_reflns_used    1925
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.74
_cell_measurement_theta_min      3.07
_cell_volume                     60524(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1117
_diffrn_reflns_av_sigmaI/netI    0.1063
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            19996
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    0.328
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6330
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.908
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             17568
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         4520
_refine_ls_number_restraints     563
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.1229
_refine_ls_R_factor_gt           0.0774
_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^)+(0.0997P)^2^+4.9698P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1898
_refine_ls_wR_factor_ref         0.2048
_reflns_number_gt                2740
_reflns_number_total             4520
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc05743h2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Cubic' was changed to
'cubic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'F4(1)32 '
_cod_database_code               7124935