Spiropyran in Situ Switching: A Real-Time Fluorescence Strategy for Tracking DNA G-Quadruplexes in Live Cells.
Li, Jin; Yin, Xinchi; Li, Bin; Li, Xiaokang; Pan, Yuanjiang; Li, Jian; Guo, Yuan; Analytical chemistry 91 (2019) 5354–5361; doi:10.1021/acs.analchem.9b00436

data_1552495
_publ_section_title
;
 Spiropyran in Situ Switching: A Real-Time Fluorescence Strategy for
 Tracking DNA G-Quadruplexes in Live Cells.
;
_journal_issue                   8
_journal_name_full               'Analytical chemistry'
_journal_page_first              5354
_journal_page_last               5361
_journal_paper_doi               10.1021/acs.analchem.9b00436
_journal_volume                  91
_journal_year                    2019
_chemical_formula_moiety         'I3, C50 H47 N2 O10'
_chemical_formula_sum            'C50 H47 I3 N2 O10'
_chemical_formula_weight         1216.59
_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   mixed
_audit_creation_date             2017-04-25
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_cell_angle_alpha                102.860(5)
_cell_angle_beta                 90.495(6)
_cell_angle_gamma                100.374(6)
_cell_formula_units_Z            1
_cell_length_a                   8.299(3)
_cell_length_b                   11.341(4)
_cell_length_c                   13.580(5)
_cell_measurement_reflns_used    1457
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.363
_cell_measurement_theta_min      2.830
_cell_volume                     1224.1(8)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0725
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6561
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.927
_diffrn_reflns_theta_min         1.875
_exptl_absorpt_coefficient_mu    1.974
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6021
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0689 before and 0.0412 after correction. The Ratio of minimum to maximum transmission is 0.8079. The \l/2 correction factor is 0.0015.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4672
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0726P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1458
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2984
_reflns_number_total             4672
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ac9b00436_si_005.cif
_cod_data_source_block           HAN-OPH+
_cod_database_code               1552495
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C4-C2 = C2-C4A
 1.5 with sigma of 0.02
3. Others
 Sof(H2BC)=Sof(H2BD)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=1-FVAR(1)
 Sof(H2AA)=Sof(H2AB)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C2(H2AA,H2AB), C2(H2BC,H2BD)
4.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C19(H19), C25(H25), C37(H37), C42(H42), C51(H51), C59(H59),
 C60(H60), C61(H61)
4.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C4A(H4AA,H4AB,H4AC), C41(H41A,H41B,H41C), C48(H48A,H48B,
 H48C), C52(H52A,H52B,H52C)
;
_shelx_res_checksum              21641
_shelx_hkl_checksum              25968
_olex2_submission_special_instructions 'No special instructions were received'