OFF/ON switching of circularly polarized luminescence by oxophilic interaction of homochiral sulfoxide-containing o-OPEs with metal cations.
Reiné, Pablo; Ortuño, Ana M; Resa, Sandra; Álvarez de Cienfuegos, Luis; Blanco, Victor; Ruedas-Rama, M José; Mazzeo, Giuseppe; Abbate, Sergio; Lucotti, Andrea; Tommasini, Matteo; Guisán-Ceinos, Santiago; Ribagorda, Maria; Campaña, Araceli G; Mota, Antonio; Longhi, Giovanna; Miguel, Delia; Cuerva, Juan M.; Chemical communications (Cambridge, England) 54 (2018) 13985–13988; doi:10.1039/c8cc08395a

data_7122623
_publ_section_title
;
 OFF/ON switching of circularly polarized luminescence by oxophilic
 interaction of homochiral sulfoxide-containing o-OPEs with metal cations.
;
_journal_issue                   99
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              13985
_journal_page_last               13988
_journal_paper_doi               10.1039/c8cc08395a
_journal_volume                  54
_journal_year                    2018
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C82 H75 F3 O10 S3 Zn0.5'
_chemical_formula_weight         1406.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-11-16 deposited with the CCDC.
2018-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.609(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.5163(15)
_cell_length_b                   9.9416(5)
_cell_length_c                   26.6193(13)
_cell_measurement_reflns_used    9085
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.905
_cell_measurement_theta_min      3.3115
_cell_volume                     7063.6(6)
_computing_cell_refinement       'Bruker APEX3'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.37A'
_computing_molecular_graphics    'USCF Chimera 1.13 and OLEX2'
_computing_publication_material  'WinGX CIF routines'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            114741
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.479
_diffrn_reflns_theta_min         3.158
_exptl_absorpt_coefficient_mu    1.699
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3432
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
Final wR2(int)= 0.1031. The ratio of minimum to maximun
transmission is 0.3432.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_description       needles
_exptl_crystal_F_000             2948
_exptl_crystal_size_max          0.776
_exptl_crystal_size_mid          0.265
_exptl_crystal_size_min          0.184
_refine_diff_density_max         0.896
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.14(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     815
_refine_ls_number_reflns         14299
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0963
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1462P)^2^+31.9186P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2528
_refine_ls_wR_factor_ref         0.2584
_reflns_Friedel_coverage         0.854
_reflns_Friedel_fraction_full    0.978
_reflns_Friedel_fraction_max     0.957
_reflns_number_gt                13421
_reflns_number_total             14299
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc08395a2.cif
_cod_data_source_block           ((SS)-2)-Zn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' 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 

 Adding full bibliography for 7122623.cif.
;
_cod_original_formula_sum        'C82 H75 F3 O10 S3 Zn0.50'
_cod_database_code               7122623
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.352
_shelx_estimated_absorpt_t_max   0.745
_shelx_res_checksum              77392
_shelx_fab_checksum              27002