Chiral organic photonics: self-assembled micro-resonators for an enhanced circular dichroism effect in the non-linear optical signal
Venkatakrishnarao, Dasari; Sahoo, Chakradhar; Mamonov, Evgeniy A.; Novikov, Vladimir B.; Mitetelo, Nikolai V.; Naraharisetty, Sri Ram G.; Murzina, Tatiana V.; Chandrasekar, Rajadurai; Journal of Materials Chemistry C 5 (2017) 12349–; doi:10.1039/C7TC04621A

data_7236972
_publ_section_title
;
 Chiral organic photonics: self-assembled micro-resonators for an enhanced
 circular dichroism effect in the non-linear optical signal
;
_journal_issue                   47
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              12349
_journal_paper_doi               10.1039/C7TC04621A
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C H O'
_chemical_formula_sum            'C76 H2.5 O8'
_chemical_formula_weight         1043.28
_chemical_name_systematic        Binol-CHO
_chemical_properties_physical    ', '
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-05-01 deposited with the CCDC.
2017-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2730(5)
_cell_length_b                   25.4125(18)
_cell_length_c                   28.576(2)
_cell_measurement_temperature    293(2)
_cell_volume                     6007.8(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1278
_diffrn_reflns_av_unetI/netI     0.0909
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            63330
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.419
_diffrn_reflns_theta_min         2.283
_exptl_absorpt_coefficient_mu    0.076
_exptl_crystal_colour            'Transparent '
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_F_000             2090
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Ethyl Acetate '
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   2(3)
_refine_ls_extinction_coef       0.0063(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         12277
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.208
_refine_ls_R_factor_all          0.1661
_refine_ls_R_factor_gt           0.0787
_refine_ls_shift/su_max          0.192
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1090P)^2^+3.0722P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2015
_refine_ls_wR_factor_ref         0.2454
_reflns_Friedel_coverage         0.797
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                6313
_reflns_number_total             12277
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7tc04621a2.cif
_cod_data_source_block           shelx
_cod_original_formula_sum        'C76 H2.50 O8'
_cod_database_code               7236972
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              15304
_shelx_hkl_checksum              33961