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_1552494
_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         'I, C25 H29 N2 O, C2 H6 O'
_chemical_formula_sum            'C27 H35 I N2 O2'
_chemical_formula_weight         546.47
_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
_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                87.117(3)
_cell_angle_beta                 72.856(3)
_cell_angle_gamma                73.370(3)
_cell_formula_units_Z            2
_cell_length_a                   10.2938(17)
_cell_length_b                   11.2225(18)
_cell_length_c                   12.0368(19)
_cell_measurement_reflns_used    2376
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.477
_cell_measurement_theta_min      2.358
_cell_volume                     1272.3(4)
_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 0.985
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7262
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.161
_diffrn_reflns_theta_min         1.895
_exptl_absorpt_coefficient_mu    1.284
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0493 before and 0.0320 after correction. The Ratio of minimum to maximum transmission is 0.8818. The \l/2 correction factor is 0.0015.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.356
_exptl_crystal_size_mid          0.284
_exptl_crystal_size_min          0.162
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         5257
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0716P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1318
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3800
_reflns_number_total             5257
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ac9b00436_si_003.cif
_cod_data_source_block           QIN-OPH+
_cod_database_code               1552494
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.819
_shelx_estimated_absorpt_t_min   0.658
_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, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C27(H27A,H27B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C18(H18), C19(H19), C20(H20), C21(H21)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2)
;
_shelx_res_checksum              80268
_shelx_hkl_checksum              14487
_olex2_submission_special_instructions 'No special instructions were received'