Studying the fluorescence conversion in organic charge transfer cocrystals of chalcone derivatives and TCNB
Zhao, Kun; Wang, Huimin; Sun, Hao; Tian, Wen; Yang, Shanguang; Liu, Jingjing; Peng, Jing; Wang, Mingliang; New Journal of Chemistry 41 (2017) 14610–14617; doi:10.1039/C7NJ03127K

data_7056734
_publ_section_title
;
 Studying the fluorescence conversion in organic charge transfer
 cocrystals of chalcone derivatives and TCNB
;
_journal_issue                   23
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14610
_journal_page_last               14617
_journal_paper_doi               10.1039/C7NJ03127K
_journal_volume                  41
_journal_year                    2017
_chemical_formula_sum            'C31 H19 N2 O2'
_chemical_formula_weight         451.48
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2017-10-11 deposited with the CCDC.
2017-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                80.90(3)
_cell_angle_beta                 72.01(3)
_cell_angle_gamma                68.39(3)
_cell_formula_units_Z            2
_cell_length_a                   10.399(2)
_cell_length_b                   10.919(2)
_cell_length_c                   11.408(2)
_cell_measurement_reflns_used    1939
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.386
_cell_measurement_theta_min      1.879
_cell_volume                     1144.0(5)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku SCXmini diffractometer'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.066
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_number            4217
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.386
_diffrn_reflns_theta_min         1.879
_exptl_absorpt_coefficient_mu    0.083
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_description       Block
_exptl_crystal_F_000             470
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4217
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1425
_refine_ls_R_factor_gt           0.0660
_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^)+(0.0781P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1528
_refine_ls_wR_factor_ref         0.1841
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1939
_reflns_number_total             4217
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj03127k2.cif
_cod_data_source_block           II
_cod_database_code               7056734
_shelx_estimated_absorpt_t_min   0.976
_shelx_estimated_absorpt_t_max   0.992
_shelxl_version_number           2014-3
_shelx_res_checksum              21907