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_7124936
_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 rm
_chemical_formula_moiety         'C240 H264 N36 Ni4, C F3 O3 S'
_chemical_formula_sum            'C241 H264 F3 N36 Ni4 O3 S'
_chemical_formula_weight         4036.78
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_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
_audit_update_record
;
2016-05-25 deposited with the CCDC.
2016-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                106.518(3)
_cell_angle_beta                 103.878(4)
_cell_angle_gamma                112.172(3)
_cell_formula_units_Z            1
_cell_length_a                   19.222(3)
_cell_length_b                   20.854(3)
_cell_length_c                   22.254(3)
_cell_measurement_reflns_used    4445
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      19.09
_cell_measurement_theta_min      3.01
_cell_volume                     7289.5(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.1156
_diffrn_reflns_av_sigmaI/netI    0.2633
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33498
_diffrn_reflns_theta_full        19.25
_diffrn_reflns_theta_max         19.25
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.311
_exptl_absorpt_correction_T_max  0.7443
_exptl_absorpt_correction_T_min  0.5724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.920
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2141
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.20(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2917
_refine_ls_number_reflns         21278
_refine_ls_number_restraints     16810
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.1820
_refine_ls_R_factor_gt           0.1010
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0741P)^2^+4.6558P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2209
_refine_ls_wR_factor_ref         0.2438
_reflns_number_gt                9281
_reflns_number_total             21278
_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 'Triclinic' was changed to
'triclinic' 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_cell_volume        7289.2(17)
_cod_original_sg_symbol_Hall     'P1   '
_cod_original_sg_symbol_H-M      'P1   '
_cod_database_code               7124936