Tuning the structures and photophysical properties of 9,10-distyrylanthrance (DSA) via fluorine substitution
Wu, Dong-En; Wang, Man-Ning; Luo, Yang-Hui; Zhang, Yawen; Ma, Yu-Heng; Sun, Baiwang; New J. Chem. 41 (2017) 4220–4233; doi:10.1039/C6NJ03884K

data_7056104
_publ_section_title
;
 Tuning the structures and photophysical properties of
 9,10-distyrylanthrance (DSA) via fluorine substitution
;
_journal_issue                   10
_journal_name_full               'New J. Chem.'
_journal_page_first              4220
_journal_page_last               4233
_journal_paper_doi               10.1039/C6NJ03884K
_journal_volume                  41
_journal_year                    2017
_chemical_formula_sum            'C30 H20 F2'
_chemical_formula_weight         418.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-12-10 deposited with the CCDC.
2017-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.92(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.3630(19)
_cell_length_b                   5.2200(10)
_cell_length_c                   21.662(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1051.0(4)
_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_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            2046
_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         25.361
_diffrn_reflns_theta_min         1.894
_exptl_absorpt_coefficient_mu    0.088
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.009
_refine_diff_density_min         -0.003
_refine_diff_density_rms         0.001
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         1921
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.455
_refine_ls_R_factor_all          0.1498
_refine_ls_R_factor_gt           0.1188
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3553
_refine_ls_wR_factor_ref         0.3852
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1272
_reflns_number_total             1921
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6nj03884k2.cif
_cod_data_source_block           X
_cod_database_code               7056104
_shelx_estimated_absorpt_t_min   0.983
_shelx_estimated_absorpt_t_max   0.991
_shelxl_version_number           2014-3
_shelx_res_checksum              82218