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_7230146
_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 H24 F2 N2 S2'
_chemical_formula_weight         933.18
_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-2014/7
_audit_update_record
;
2017-12-20 deposited with the CCDC.
2018-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                109.0160(10)
_cell_angle_beta                 90.3880(10)
_cell_angle_gamma                91.8700(10)
_cell_formula_units_Z            4
_cell_length_a                   4.9884(2)
_cell_length_b                   20.5374(10)
_cell_length_c                   23.8286(11)
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.47
_cell_measurement_theta_min      2.23
_cell_volume                     2306.37(18)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  MX300
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.954
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            29058
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        24.710
_diffrn_reflns_theta_max         24.710
_diffrn_reflns_theta_min         1.770
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.184
_exptl_crystal_colour            YELLOE
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_description       NEEDLEL
_exptl_crystal_F_000             976
_refine_diff_density_max         1.127
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         7478
_refine_ls_number_restraints     981
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.055
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1046P)^2^+1.9141P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1673
_refine_ls_wR_factor_ref         0.1769
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6367
_reflns_number_total             7478
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00021b2.cif
_cod_data_source_block           2_a
_cod_depositor_comments
;

2018-02-19
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel

 Adding full bibliography for 7230145--7230148.cif.
;
_cod_original_formula_sum        'C52 H48 F4 N4 S4'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     933.18
_cod_database_code               7230146
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              2678