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_7056735
_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            'C30 H17 N2 O'
_chemical_formula_weight         421.45
_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   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                90
_cell_angle_beta                 99.44(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.815(2)
_cell_length_b                   10.380(2)
_cell_length_c                   17.887(4)
_cell_measurement_reflns_used    3965
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.369
_cell_measurement_theta_min      1.747
_cell_volume                     2163.9(8)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.082
_diffrn_reflns_av_unetI/netI     0.0876
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_number            3965
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.369
_diffrn_reflns_theta_min         1.747
_exptl_absorpt_coefficient_mu    0.079
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_description       Flake
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.170
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3965
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.2000
_refine_ls_R_factor_gt           0.0819
_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^)+(0.0742P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1596
_refine_ls_wR_factor_ref         0.2059
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1655
_reflns_number_total             3965
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj03127k2.cif
_cod_data_source_block           Ia
_cod_database_code               7056735
_shelx_estimated_absorpt_t_min   0.977
_shelx_estimated_absorpt_t_max   0.992
_shelxl_version_number           2014-3
_shelx_res_checksum              14301