Chiral double stapled o-OPEs with intense circularly polarized luminescence
Reine, Pablo; Campaña, Araceli G.; Alvarez de Cienfuegos, Luis; Blanco, Victor; Abbate, Sergio; Mota, Antonio J.; Longhi, Giovanna; Miguel, Delia; Cuerva, Juan Manuel; Chemical Communications  (2019) –; doi:10.1039/C9CC04885E

data_7123975
_publ_section_title
;
 Chiral double stapled o-OPEs with intense circularly polarized
 luminescence
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC04885E
_journal_year                    2019
_chemical_formula_sum            'C50 H38 O4'
_chemical_formula_weight         702.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-03-12 deposited with the CCDC.    2019-08-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.773(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6708(3)
_cell_length_b                   20.4338(6)
_cell_length_c                   17.7611(6)
_cell_measurement_reflns_used    9697
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      59.098
_cell_measurement_theta_min      3.3615
_cell_volume                     3744.7(2)
_computing_cell_refinement       'Bruker APEX3'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.37A'
_computing_molecular_graphics    'USCF Chimera 1.10.12 and OLEX2'
_computing_publication_material  'WINGX CIF routines'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHEXLT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            51264
_diffrn_reflns_point_group_measured_fraction_full 0.865
_diffrn_reflns_point_group_measured_fraction_max 0.865
_diffrn_reflns_theta_full        59.099
_diffrn_reflns_theta_max         59.099
_diffrn_reflns_theta_min         2.162
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.7037
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker, 2014/5)  was used for absorption correction. 
A wR2(int) of 0.0774 was obtained after correction. 
The ratio of minimum to maximum transmission is 0.7037 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_description       needle
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.382
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.042
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.157
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details
;
 Flack x determined using 3437 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.4(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     973
_refine_ls_number_reflns         9354
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0462
_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^)+(0.0659P)^2^+2.4903P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1190
_reflns_Friedel_coverage         0.727
_reflns_Friedel_fraction_full    0.730
_reflns_Friedel_fraction_max     0.730
_reflns_number_gt                8906
_reflns_number_total             9354
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc04885e2.cif
_cod_data_source_block           EE-1
_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 
;
_cod_database_code               7123975
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.800
_shelx_estimated_absorpt_t_max   0.975
_shelx_res_checksum              98040