Acid/base-controllable Fluorescent Molecular Switches Based on Cryptands and Basic N-Heteroaromatics
Cheng, Ming; Zhang, Jing; Ren, Xintong; Guo, Shuwen; Xiao, Tangxin; Hu, Xiao-Yu; Jiang, Juli; Wang, Leyong; Chem. Commun.  (2017) –; doi:10.1039/C7CC07469G

data_7120760
_publ_section_title
;
 Acid/base-controllable Fluorescent Molecular Switches Based on Cryptands
 and Basic N-Heteroaromatics
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC07469G
_journal_year                    2017
_chemical_formula_sum            'C68 H75 F12 N6 O14 P2'
_chemical_formula_weight         1490.28
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-06-21 deposited with the CCDC.
2017-10-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9020(4)
_cell_length_b                   17.4447(6)
_cell_length_c                   38.6793(14)
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.79
_cell_measurement_theta_min      2.20
_cell_volume                     7356.1(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            54216
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.106
_exptl_absorpt_coefficient_mu    0.154
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_F_000             3100
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_refine_diff_density_max         1.053
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details
;
 Flack x determined using 4396 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.10(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1008
_refine_ls_number_reflns         12941
_refine_ls_number_restraints     612
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0754
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2337
_refine_ls_wR_factor_ref         0.2504
_reflns_Friedel_coverage         0.808
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                11241
_reflns_number_total             12941
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc07469g2.cif
_cod_data_source_block           20170531wly_0m_a_sq
_cod_database_code               7120760
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.961
_shelx_estimated_absorpt_t_max   0.967
_shelx_res_checksum              97225
_shelx_fab_checksum              14362