Axial chiral aggregation-induced emission luminogens with aggregation-annihilated circular dichroism effect
Haoke Zhang; Hongkun Li; Jia Wang; Jingzhi Sun; Anjun Qin; Ben Zhong Tang; Journal of Materials Chemistry C 3 (2015) 5162–5166; doi:10.1039/C5TC00629E

data_7234256
_publ_section_title
;
 Axial chiral aggregation-induced emission luminogens with
 aggregation-annihilated circular dichroism effect
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              5162
_journal_page_last               5166
_journal_paper_doi               10.1039/C5TC00629E
_journal_volume                  3
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C84 H74 O2, C H2 Cl2'
_chemical_formula_sum            'C85 H76 Cl2 O2'
_chemical_formula_weight         1200.36
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.286(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.8354(2)
_cell_length_b                   9.6965(3)
_cell_length_c                   34.4455(9)
_cell_measurement_reflns_used    7723
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      75.5170
_cell_measurement_theta_min      4.5800
_cell_volume                     3284.99(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'J. Appl. Cryst. (2007) 40, 786-790'
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector_area_resol_mean 10.3587
_diffrn_measured_fraction_theta_full 0.9958
_diffrn_measured_fraction_theta_max 0.9734
_diffrn_measurement_details
;
  1 omega  -66.00   38.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8203   77.0000 -120.0000 104

  2 omega  -74.00   38.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8203   77.0000    0.0000 112

  3 omega  -70.00   38.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8203   77.0000  120.0000 108

  4 omega   36.00   98.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000   90.0000 62

  5 omega   36.00   98.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000  -30.0000 62

  6 omega   80.00  160.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   30.0000  -60.0000 80

  7 omega   38.00  108.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000   90.0000 70

  8 omega   49.00  117.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   15.0000  150.0000 68

  9 omega  136.00  177.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   15.0000  150.0000 41

 10 omega   32.00  115.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -111.0000    0.0000 83

 11 omega   52.00  144.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -77.0000 -180.0000 92

 12 omega   37.00   90.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000  150.0000 53

 13 omega  101.00  171.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   61.0000 -180.0000 70
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0054623000
_diffrn_orient_matrix_UB_12      0.0381575000
_diffrn_orient_matrix_UB_13      0.0433997000
_diffrn_orient_matrix_UB_21      -0.0643129000
_diffrn_orient_matrix_UB_22      0.1400426000
_diffrn_orient_matrix_UB_23      -0.0104956000
_diffrn_orient_matrix_UB_31      -0.1427354000
_diffrn_orient_matrix_UB_32      -0.0644387000
_diffrn_orient_matrix_UB_33      0.0028256000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            19231
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         75.47
_diffrn_reflns_theta_min         4.68
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.265
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73023
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.069(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     804
_refine_ls_number_reflns         11776
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0648
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0985P)^2^+1.9265P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1627
_refine_ls_wR_factor_ref         0.1718
_reflns_number_gt                10221
_reflns_number_total             11776
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2015-3-5162.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3285.01(15)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7234256
_chemical_oxdiff_formula         'C84 H84 O2'
_reflns_odcompleteness_completeness 99.58
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13