Fluorescent molecular spring that visualizes the extension and contraction motions of a double-stranded helicate bearing terminal pyrene units triggered by release and binding of alkali metal ions
Yashima, Eiji; Taura, Daisuke; Shimizu, Kaori; Yokota, Chiaki; Ikeda, Riho; Suzuki, Yoshimasa; Iida, Hiroki; Ousaka, Naoki; Chemical Communications  (2019) –; doi:10.1039/C9CC06126F

data_7124156
_publ_section_title
;
 Fluorescent molecular spring that visualizes the extension and
 contraction motions of a double-stranded helicate bearing terminal pyrene
 units triggered by release and binding of alkali metal ions
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC06126F
_journal_year                    2019
_chemical_formula_moiety         'C152H108B2O8, 2(C16H36N), 8(C2H3N)'
_chemical_formula_sum            'C200 H204 B2 N10 O8'
_chemical_formula_weight         2897.35
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-05-08 deposited with the CCDC.    2019-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.429(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   23.940(8)
_cell_length_b                   12.658(4)
_cell_length_c                   27.816(10)
_cell_measurement_reflns_used    19515
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.4700
_cell_measurement_theta_min      3.0143
_cell_volume                     8262(5)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Yadokari-XG 2009'
_computing_publication_material  'Yadokari-XG 2009'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0913
_diffrn_reflns_av_sigmaI/netI    0.0899
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            52997
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.9972
_exptl_absorpt_correction_T_min  0.9923
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3096
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.263
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1159
_refine_ls_number_reflns         14120
_refine_ls_number_restraints     472
_refine_ls_restrained_S_all      1.262
_refine_ls_R_factor_all          0.2130
_refine_ls_R_factor_gt           0.1685
_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^)+(0.0744P)^2^+23.1467P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3102
_refine_ls_wR_factor_ref         0.3334
_reflns_number_gt                10034
_reflns_number_total             14120
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9cc06126f2.cif
_cod_data_source_block           ks526d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7124156