Spontaneously hierarchical self-assembly of nanofibres into fluorescent spherical particles: a leap from organogels to macroscopic solid spheres.
Shan, Yahan; Li, Shiwen; Wang, Rui; Zhu, Si Yi; Wu, Fei; Fu, Yang; Zhu, Linna; Soft matter 15 (2019) 470–476; doi:10.1039/c8sm02106f

data_1550341
_publ_section_title
;
 Spontaneously hierarchical self-assembly of nanofibres into fluorescent
 spherical particles: a leap from organogels to macroscopic solid spheres.
;
_journal_issue                   3
_journal_name_full               'Soft matter'
_journal_page_first              470
_journal_page_last               476
_journal_paper_doi               10.1039/c8sm02106f
_journal_volume                  15
_journal_year                    2019
_chemical_formula_moiety         'C23 H15 Br2 N O S'
_chemical_formula_sum            'C23 H15 Br2 N O S'
_chemical_formula_weight         513.26
_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_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     dual
_audit_creation_date             2018-01-25
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-05-30 deposited with the CCDC.
2018-12-10 downloaded from the CCDC.
;
_cell_angle_alpha                81.743(5)
_cell_angle_beta                 89.701(5)
_cell_angle_gamma                71.272(5)
_cell_formula_units_Z            2
_cell_length_a                   6.9784(4)
_cell_length_b                   7.3112(4)
_cell_length_c                   21.0187(13)
_cell_measurement_reflns_used    3800
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.9240
_cell_measurement_theta_min      3.7330
_cell_volume                     1004.12(11)
_computing_cell_refinement       'CrysAlisPro 1.171.39.37b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.37b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.37b (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0353
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.9976
_diffrn_measured_fraction_theta_max 0.9976
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w      0.00  84.00   1.00   11.01    --   17.01  57.00  60.00   84
  2  \w      6.00  73.00   1.00   11.01    --   17.01-130.00-136.00   67
  3  \w    -20.00  56.00   1.00   11.01    --   17.01 -99.00 -60.00   76
  4  \w    -10.00  85.00   1.00   11.01    --   17.01  77.00 150.00   95
  5  \w    -50.00  34.00   1.00   11.01    --   17.01 -57.00-180.00   84
  6  \w    -50.00  83.00   1.00   11.01    --   17.01   0.00-150.00  133
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0476076000
_diffrn_orient_matrix_UB_12      0.1027102000
_diffrn_orient_matrix_UB_13      -0.0058686000
_diffrn_orient_matrix_UB_21      0.0064552000
_diffrn_orient_matrix_UB_22      -0.0017566000
_diffrn_orient_matrix_UB_23      -0.0336085000
_diffrn_orient_matrix_UB_31      -0.0960852000
_diffrn_orient_matrix_UB_32      -0.0135120000
_diffrn_orient_matrix_UB_33      -0.0010152000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0700
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12244
_diffrn_reflns_theta_full        26.3715
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.31
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.154
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.37b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.6974
_exptl_crystal_description       plate
_exptl_crystal_F_000             507.3429
_exptl_crystal_preparation       'slow evaporation,Luminescent'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.7265
_refine_diff_density_min         -0.7807
_refine_diff_density_rms         0.1521
_refine_ls_d_res_high            0.8000
_refine_ls_d_res_low             6.1562
_refine_ls_goodness_of_fit_ref   1.0386
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    30
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4104
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0386
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0360P)^2^+0.1490P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.1012
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              9
_reflns_limit_k_min              -8
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                2779
_reflns_number_total             4104
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c8sm02106f2.cif
_cod_data_source_block           FY20180116
_cod_depositor_comments
;

2019-03-14
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel

 Adding full bibliography for 1550341.cif.
;
_cod_original_formula_moiety     '0.5(C23 H15 Br2 N O S)'
_cod_original_formula_sum        'C11.5 H7.5 Br N0.5 O0.5 S0.5'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     256.63
_cod_database_code               1550341
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C8(H8), C13(H13), C7(H7), C16(H16), C9(H9), C10(H10), C17(H17),
 C1(H1), C23(H23), C20(H20), C22(H22), C19(H19), C4(H4), C3(H3)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.660
_oxdiff_exptl_absorpt_empirical_full_min 0.581