Origin of green photoluminescence in four-ring bent-core molecules with ESIPT, selective sensing of zinc ions by turn-on emission and their liquid crystal properties.
Gude, Venkatesh; Rout, Duttanjali; Panigrahi, Mruganka Kumar; Biradha, Kumar; Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology 17 (2018) 1386–1395; doi:10.1039/c8pp00216a

data_1549867
_publ_section_title
;
 Origin of green photoluminescence in four-ring bent-core molecules with
 ESIPT, selective sensing of zinc ions by turn-on emission and their
 liquid crystal properties.
;
_journal_issue                   10
_journal_name_full
'Photochemical &amp; photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology'
_journal_page_first              1386
_journal_page_last               1395
_journal_paper_doi               10.1039/c8pp00216a
_journal_volume                  17
_journal_year                    2018
_chemical_formula_sum            'C35 H36 N2 O6'
_chemical_formula_weight         580.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-02-26 deposited with the CCDC.
2018-08-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.629(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   61.276(8)
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_cell_measurement_temperature    162(2)
_cell_measurement_theta_max      25.500
_cell_measurement_theta_min      2.859
_cell_volume                     2956.0(8)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      162(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker D8-Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2741
_diffrn_reflns_av_unetI/netI     0.2755
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       73
_diffrn_reflns_limit_k_min       -69
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
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_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.859
_exptl_absorpt_coefficient_mu    0.089
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_description       needles
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.0082(12)
_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   0.835
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5301
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.835
_refine_ls_R_factor_all          0.2373
_refine_ls_R_factor_gt           0.0885
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1757
_refine_ls_wR_factor_ref         0.2178
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2246
_reflns_number_total             5301
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8pp00216a2.cif
_cod_data_source_block           4-4
_cod_depositor_comments
'Adding full bibliography for 1549866--1549867.cif.'
_cod_database_code               1549867
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              58104