Reaction-free and MMP-independent fluorescent probes for long-term mitochondria visualization and tracking
Zhang, Ruoyao; Niu, Guangle; Li, Xuechen; Guo, Lifang; Zhang, Huamiao; Yang, Rui; Chen, Yuncong; Yu, Xiaoqiang; Tang, Ben Zhong; Chemical Science  (2019) –; doi:10.1039/C8SC05119D

data_1550343
_publ_section_title
;
 Reaction-free and MMP-independent fluorescent probes for long-term
 mitochondria visualization and tracking
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C8SC05119D
_journal_year                    2019
_chemical_formula_moiety         'I, C35 H47 N2 O'
_chemical_formula_sum            'C35 H47 I N2 O'
_chemical_formula_weight         638.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-06-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-06-26 deposited with the CCDC.
2018-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.192(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9216(2)
_cell_length_b                   59.8833(15)
_cell_length_c                   7.8371(4)
_cell_measurement_reflns_used    5475
_cell_measurement_temperature    172.99(10)
_cell_measurement_theta_max      77.0710
_cell_measurement_theta_min      4.3930
_cell_volume                     3239.7(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      172.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.895
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -65.00 -40.00   1.00    0.30    --  -48.20 104.00  71.00   25
  2  \w     14.00  63.00   1.00    0.30    --   48.20-104.00 -30.00   49
  3  \w    -73.00 -48.00   1.00    1.20    --  -86.25 104.00  71.00   25
  4  \w   -151.00-108.00   1.00    1.20    --  -86.25-104.00 -30.00   43
  5  \w    103.00 149.00   1.00    1.20    --  107.75 104.00  71.00   46
  6  \w     49.00 109.00   1.00    1.20    --  107.75-104.00 -30.00   60
  7  \w   -120.00 -70.00   1.00    0.30    --  -48.20-125.00 120.00   50
  8  \w   -118.00 -70.00   1.00    0.30    --  -48.20-125.00 -90.00   48
  9  \w    -65.00 -36.00   1.00    0.30    --  -48.20 -37.00-180.00   29
 10  \w    -29.00  -4.00   1.00    0.30    --  -48.20 104.00  71.00   25
 11  \w   -121.00 -83.00   1.00    0.30    --  -48.20 -37.00-180.00   38
 12  \w   -149.00 -83.00   1.00    1.20    --  -86.25 -99.00   0.00   66
 13  \w     35.00 109.00   1.00    1.20    --  107.75 -99.00  90.00   74
 14  \w     35.00 119.00   1.00    1.20    --  107.75 -37.00  90.00   84
 15  \w     95.00 120.00   1.00    1.20    --  107.75 -37.00 -60.00   25
 16  \w     32.00 121.00   1.00    1.20    --  107.75 -19.00 -90.00   89
 17  \w     38.00  88.00   1.00    1.20    --  107.75 -37.00 -60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0089258000
_diffrn_orient_matrix_UB_12      0.0231786000
_diffrn_orient_matrix_UB_13      -0.0839585000
_diffrn_orient_matrix_UB_21      0.1236327000
_diffrn_orient_matrix_UB_22      0.0087386000
_diffrn_orient_matrix_UB_23      0.1575244000
_diffrn_orient_matrix_UB_31      0.1855805000
_diffrn_orient_matrix_UB_32      -0.0069399000
_diffrn_orient_matrix_UB_33      -0.0835955000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1022
_diffrn_reflns_av_unetI/netI     0.0913
_diffrn_reflns_Laue_measured_fraction_full 0.895
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       68
_diffrn_reflns_limit_k_min       -69
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            16360
_diffrn_reflns_point_group_measured_fraction_full 0.895
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         63.684
_diffrn_reflns_theta_min         4.430
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.967
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.05489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.294
_refine_diff_density_min         -2.025
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5236
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.1300
_refine_ls_R_factor_gt           0.1135
_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^)+(0.0563P)^2^+88.1501P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2674
_refine_ls_wR_factor_ref         0.2764
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4443
_reflns_number_total             5236
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc05119d2.cif
_cod_data_source_block           180613d
_cod_database_code               1550343
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         ICNO
_shelx_estimated_absorpt_t_max   0.857
_shelx_estimated_absorpt_t_min   0.691
_reflns_odcompleteness_completeness 98.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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. Uiso/Uaniso restraints and constraints
C9 \\sim C8 \\sim C7 \\sim C6 \\sim C5: within 1.7A with sigma of 0.004 and
sigma for terminal atoms of 0.002
C20 \\sim C21 \\sim C19: within 1.7A with sigma of 0.004 and sigma for terminal
atoms of 0.008
C39 \\sim C38: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.008
3.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C27(H27A,H27B), C31(H31A,H31B), C26(H26A,H26B), C36(H36A,
 H36B), C35(H35A,H35B), C29(H29A,H29B), C24(H24A,H24B), C25(H25A,H25B),
 C33(H33A,H33B), C32(H32A,H32B), C38(H38A,H38B), C28(H28A,H28B), C30(H30A,H30B)
3.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C18(H18), C21(H21), C6(H6), C13(H13), C3(H3), C22(H22), C14(H14),
 C15(H15), C19(H19), C4(H4), C5(H5), C16(H16)
3.c Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C39(H39A,H39B,H39C)
;
_shelx_res_checksum              36020
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 6.043
_oxdiff_exptl_absorpt_empirical_full_min 0.197