Combined reversible switching of ECD and quenching of CPL with chiral fluorescent macrocycles.
Homberg, Alexandre; Brun, Elodie; Zinna, Francesco; Pascal, Simon; Górecki, Marcin; Monnier, Luc; Besnard, Céline; Pescitelli, Gennaro; Di Bari, Lorenzo; Lacour, Jérôme; Chemical science 9 (2018) 7043–7052; doi:10.1039/c8sc02935k

data_1549761
_publ_section_title
;
 Combined reversible switching of ECD and quenching of CPL with chiral
 fluorescent macrocycles.
;
_journal_issue                   35
_journal_name_full               'Chemical science'
_journal_page_first              7043
_journal_page_last               7052
_journal_paper_doi               10.1039/c8sc02935k
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         'C48 H42 N2 O8, 0.25(C H2 Cl2), H2 O'
_chemical_formula_sum            'C48.25 H44.5 Cl0.5 N2 O9'
_chemical_formula_weight         814.08
_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_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc1430s1
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-26 deposited with the CCDC.
2018-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                71.0350(10)
_cell_angle_beta                 82.9750(10)
_cell_angle_gamma                82.2710(10)
_cell_formula_units_Z            8
_cell_length_a                   14.0049(2)
_cell_length_b                   23.6564(3)
_cell_length_c                   26.0431(4)
_cell_measurement_reflns_used    48914
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      73.2359
_cell_measurement_theta_min      3.0678
_cell_volume                     8057.2(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Ortep 3 (Farrugia, 1997)'
_computing_publication_material  ShelX_Acta
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 10.4679
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            137062
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         73.39
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    1.049
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3428
_exptl_crystal_size_max          0.2274
_exptl_crystal_size_mid          0.1398
_exptl_crystal_size_min          0.0497
_refine_diff_density_max         2.102
_refine_diff_density_min         -1.243
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2164
_refine_ls_number_reflns         31950
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0954P)^2^+4.2996P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1522
_refine_ls_wR_factor_ref         0.1677
_reflns_number_gt                25045
_reflns_number_total             31950
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8sc02935k2.cif
_cod_data_source_block           mv363_abs
_cod_depositor_comments
;

2019-02-18
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel

 Adding full bibliography for 1549761--1549762.cif.
;
_cod_original_formula_moiety     '4(C48 H42 N2 O8), C H2 Cl2, 4(H2 O)'
_cod_original_formula_sum        'C193 H178 Cl2 N8 O36'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     3256.33
_cod_database_code               1549761