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_7056736
_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            'C35 H18 N4 O'
_chemical_formula_weight         510.53
_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                68.19(3)
_cell_angle_beta                 81.65(3)
_cell_angle_gamma                75.20(3)
_cell_formula_units_Z            2
_cell_length_a                   9.945(2)
_cell_length_b                   10.712(2)
_cell_length_c                   13.518(3)
_cell_measurement_reflns_used    1988
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.388
_cell_measurement_theta_min      1.625
_cell_volume                     1290.6(6)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.986
_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  0.074
_diffrn_reflns_av_unetI/netI     0.1169
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_number            4664
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.388
_diffrn_reflns_theta_min         1.625
_exptl_absorpt_coefficient_mu    0.081
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_description       Block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.149
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4664
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1769
_refine_ls_R_factor_gt           0.0737
_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^)+(0.0238P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1326
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1988
_reflns_number_total             4664
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj03127k2.cif
_cod_data_source_block           Ib
_cod_original_cell_volume        1290.6(5)
_cod_database_code               7056736
_shelx_estimated_absorpt_t_min   0.984
_shelx_estimated_absorpt_t_max   0.992
_shelxl_version_number           2014-3
_shelx_res_checksum              16744