4-Methylcoumarin-bridged fluorescent responsive cryptand: from [2+2] photodimerization to supramolecular polymer.
Cheng, Ming; Yao, Chenhao; Cao, Yihan; Wang, Qi; Pan, Yi; Jiang, Juli; Wang, Leyong; Chemical communications (Cambridge, England) 52 (2016) 8715–8718; doi:10.1039/c6cc03624d

data_7124679
_publ_section_title
;
 4-Methylcoumarin-bridged fluorescent responsive cryptand: from [2+2]
 photodimerization to supramolecular polymer.
;
_journal_issue                   56
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              8715
_journal_page_last               8718
_journal_paper_doi               10.1039/c6cc03624d
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C52 H62 F12 N2 O14 P2'
_chemical_formula_weight         1228.98
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           Triclinic'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-01-25 deposited with the CCDC.
2016-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                74.639(2)
_cell_angle_beta                 84.656(2)
_cell_angle_gamma                76.364(2)
_cell_formula_units_Z            4
_cell_length_a                   13.5950(13)
_cell_length_b                   20.8235(19)
_cell_length_c                   23.687(2)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.87
_cell_measurement_theta_min      2.28
_cell_volume                     6280.5(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0729
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            39583
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_T_max  0.9649
_exptl_absorpt_correction_T_min  0.9587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2552
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.440
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1465
_refine_ls_number_reflns         21877
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.193
_refine_ls_R_factor_all          0.1375
_refine_ls_R_factor_gt           0.0893
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+20.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1740
_refine_ls_wR_factor_ref         0.1904
_reflns_number_gt                13006
_reflns_number_total             21877
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc03624d2.cif
_cod_data_source_block           20160104wly_0m_a_sqd
_cod_original_cell_volume        6280.4(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7124679
_platon_squeeze_void_probe_radius 1.20