Charge-Driven Tripod Somersault on DNA for Ratiometric Fluorescence Imaging of Small Molecules in Nucleus
Wang, Kang-Nan; Cao, Qian; Liu, Liu-Yi; Zhao, Zi-Jian; Liu, Wen-Ting; Zhou, Dan-Jie; Tan, Caiping; Xia, Wei; Ji, Liangnian; Mao, Zong-Wan; Chemical Science  (2019) –; doi:10.1039/C9SC03594J

data_1552291
_publ_section_title
;
 Charge-Driven Tripod Somersault on DNA for Ratiometric Fluorescence
 Imaging of Small Molecules in Nucleus
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC03594J
_journal_year                    2019
_chemical_formula_moiety         'C38 H29 N4 S, I, C H2 Cl2'
_chemical_formula_sum            'C39 H31 Cl2 I N4 S'
_chemical_formula_weight         785.54
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-01-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-01-27 deposited with the CCDC.    2019-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                94.895(2)
_cell_angle_beta                 96.163(2)
_cell_angle_gamma                115.854(3)
_cell_formula_units_Z            2
_cell_length_a                   9.9365(3)
_cell_length_b                   10.4295(3)
_cell_length_c                   18.8256(5)
_cell_measurement_reflns_used    8529
_cell_measurement_temperature    293
_cell_measurement_theta_max      73.9100
_cell_measurement_theta_min      4.7240
_cell_volume                     1726.38(10)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0984
_diffrn_reflns_av_unetI/netI     0.0905
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18847
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         74.28
_diffrn_reflns_theta_min         4.76
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    9.542
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.34067
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.802
_refine_diff_density_min         -2.284
_refine_diff_density_rms         0.204
_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     410
_refine_ls_number_reflns         6723
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0936
_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^)+(0.1815P)^2^+4.2826P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2586
_refine_ls_wR_factor_ref         0.2763
_reflns_number_gt                5697
_reflns_number_total             6723
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9sc03594j2.cif
_cod_data_source_block           a
_cod_original_cell_volume        1726.38(9)
_cod_database_code               1552291
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B)
2.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C25(H25), C30(H30), C24(H24), C27(H27), C29(H29), C2(H2), C28(H28),
 C13(H13), C37(H37), C5(H5), C19(H19), C16(H16), C14(H14), C6(H6), C3(H3),
 C22(H22), C20(H20), C39(H39), C17(H17), C34(H34), C8(H8), C11(H11), C10(H10),
 C38(H38), C9(H9)
2.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C)
;
_olex2_submission_special_instructions 'No special instructions were received'