A Br-substituted phenanthroimidazole derivative with aggregation induced emission from intermolecular halogen-hydrogen interactions
Ying Zhang; Jun-Hao Wang; Ji Zheng; Dan Li; Chem.Commun. 51 (2015) 6350–; doi:10.1039/C5cc00490J

data_7116891
_publ_section_title
;
 A Br-substituted phenanthroimidazole derivative with aggregation induced
 emission from intermolecular halogen-hydrogen interactions
;
_journal_name_full               Chem.Commun.
_journal_page_first              6350
_journal_paper_doi               10.1039/C5cc00490J
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C29 H24 N2 S'
_chemical_formula_sum            'C29 H24 N2 S'
_chemical_formula_weight         432.56
_chemical_name_systematic
;
 ? 
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-09-11
_audit_creation_method
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_audit_update_record
;
2015-01-15 deposited with the CCDC.
2015-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.455(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6586(3)
_cell_length_b                   22.4244(8)
_cell_length_c                   12.0588(4)
_cell_measurement_reflns_used    4297
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.9770
_cell_measurement_theta_min      3.5650
_cell_volume                     2302.51(14)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean 10.4098
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measurement_details
;
  1 omega    6.00   55.00   1.0000    9.7500
omega____ theta____ kappa____ phi______ frames
    -        9.6455   57.0000  -60.0000 49

  2 omega  -81.00   10.00   1.0000    9.7500
omega____ theta____ kappa____ phi______ frames
    -       -9.8408  -38.0000   60.0000 91

  3 omega  -67.00   -4.00   1.0000    9.7500
omega____ theta____ kappa____ phi______ frames
    -       -9.8408  -57.0000  -60.0000 63

  4 omega   38.00   69.00   1.0000    9.7500
omega____ theta____ kappa____ phi______ frames
    -       -9.8408 -164.0000 -134.0000 31
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0664480000
_diffrn_orient_matrix_UB_12      0.0163937000
_diffrn_orient_matrix_UB_13      -0.0094238000
_diffrn_orient_matrix_UB_21      -0.0344292000
_diffrn_orient_matrix_UB_22      0.0266359000
_diffrn_orient_matrix_UB_23      0.0159140000
_diffrn_orient_matrix_UB_31      0.0365676000
_diffrn_orient_matrix_UB_32      -0.0047163000
_diffrn_orient_matrix_UB_33      0.0568934000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13867
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.56
_diffrn_reflns_theta_min         2.83
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.160
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86139
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.018
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4962
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0912
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1854P)^2^+2.0105P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2799
_refine_ls_wR_factor_ref         0.3142
_reflns_number_gt                3467
_reflns_number_total             4962
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc00490j2.cif
_cod_data_source_block           131103a
_cod_original_cell_volume        2302.53(14)
_cod_database_code               7116891
_chemical_oxdiff_formula         'C H N O'
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C24(H24), C21(H21), C25(H25), C22(H22), C18(H18), C14(H14), C1(H1), C11(H11),
 C19(H19), C4(H4), C3(H3), C13(H13), C2(H2), C12(H12), C17(H17)
2.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C28(H28A,H28B,H28C), C27(H27A,H27B,H27C)
;
_olex2_submission_special_instructions 'No special instructions were received'