Controllable morphology and self-assembly of one-dimensional luminescent crystals based on alkyl-fluoro-substituted dithienophenazines
Song, Xiaoxian; Yu, Hanbo; Zhang, Yuewei; Miao, Yang; Ye, Kaiqi; Wang, Yue; CrystEngComm 20 (2018) 1669–; doi:10.1039/C8CE00021B

data_7230147
_publ_section_title
;
 Controllable morphology and self-assembly of one-dimensional luminescent
 crystals based on alkyl-fluoro-substituted dithienophenazines
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              1669
_journal_paper_doi               10.1039/C8CE00021B
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C26 H26 F2 N2 S2'
_chemical_formula_weight         468.61
_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-2014/7
_audit_update_record
;
2017-12-20 deposited with the CCDC.
2018-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.4330(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.3461(6)
_cell_length_b                   5.07610(10)
_cell_length_c                   25.1208(8)
_cell_measurement_reflns_used    9842
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.47
_cell_measurement_theta_min      2.24
_cell_volume                     2307.78(11)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  MX300
_diffrn_radiation_wavelength     0.6229
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            21591
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        24.707
_diffrn_reflns_theta_max         24.707
_diffrn_reflns_theta_min         1.643
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.184
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_description       needlelike
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         3843
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0734
_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^)+(0.1661P)^2^+0.0838P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1938
_refine_ls_wR_factor_ref         0.1991
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3470
_reflns_number_total             3843
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00021b2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7230145--7230148.cif.'
_cod_database_code               7230147
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.987
_shelx_estimated_absorpt_t_max   0.997
_shelx_res_checksum              37472