Red fluorescent probes for real-time imaging of the cell cycle by dynamic monitoring of the nucleolus and chromosome.
Wang, Kang-Nan; Chao, Xi-Juan; Liu, Bing; Zhou, Dan-Jie; He, Liang; Zheng, Xiao-Hui; Cao, Qian; Tan, Cai-Ping; Zhang, Chen; Mao, Zong-Wan; Chemical communications (Cambridge, England) 54 (2018) 2635–2638; doi:10.1039/c8cc00256h

data_7121291
_publ_section_title
;
 Red fluorescent probes for real-time imaging of the cell cycle by dynamic
 monitoring of the nucleolus and chromosome.
;
_journal_issue                   21
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2635
_journal_page_last               2638
_journal_paper_doi               10.1039/c8cc00256h
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C20 H23 N2 O S, 2(C H4 O), I'
_chemical_formula_sum            'C21 H27 I N2 O4 S'
_chemical_formula_weight         530.41
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc1q5lp5
_audit_creation_date             2017-10-20
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2017-11-07 deposited with the CCDC.
2018-02-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.406(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9761(3)
_cell_length_b                   18.6330(6)
_cell_length_c                   15.9637(4)
_cell_measurement_reflns_used    6449
_cell_measurement_temperature    150
_cell_measurement_theta_max      61.2120
_cell_measurement_theta_min      3.6750
_cell_volume                     2372.44(13)
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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     1.54184
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23391
_diffrn_reflns_theta_full        61.65
_diffrn_reflns_theta_max         61.65
_diffrn_reflns_theta_min         3.65
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    11.657
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.05658
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'metallic grayish gray'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   grayish
_exptl_crystal_colour_primary    gray
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.662
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         3672
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0583
_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^)+(0.0848P)^2^+10.8975P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1816
_refine_ls_wR_factor_ref         0.1853
_reflns_number_gt                3299
_reflns_number_total             3672
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8cc00256h2.cif
_cod_data_source_block           a
_cod_depositor_comments          'Adding full bibliography for 7121291.cif.'
_cod_database_code               7121291
_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:
 C17(H17A,H17B), C19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C12(H12), C13(H13), C15(H15)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C33(H33A,H33B,H33C), C21(H21A,H21B,
 H21C), C1(H1A,H1B,H1C)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O3(H3A), O4(H4A)
;
_olex2_submission_special_instructions 'No special instructions were received'