Polyarylcyanation of Diyne: A One-Pot Three-Component Convenient Route for In Situ Generation of Polymers with AIE Characteristics
Qiu, Zijie; Han, Ting; Kwok, Ryan T. K.; Lam, Jacky W. Y.; Tang, Ben Zhong; Macromolecules  (2016) –; doi:10.1021/acs.macromol.6b02098

data_1544690
_publ_section_title
;
 Polyarylcyanation of Diyne: A One-Pot Three-Component Convenient Route
 for In Situ Generation of Polymers with AIE Characteristics
;
_journal_name_full               Macromolecules
_journal_paper_doi               10.1021/acs.macromol.6b02098
_journal_year                    2016
_chemical_formula_moiety         'C22 H17 N O'
_chemical_formula_sum            'C22 H17 N O'
_chemical_formula_weight         311.37
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-04-01
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                64.642(7)
_cell_angle_beta                 88.742(6)
_cell_angle_gamma                84.266(7)
_cell_formula_units_Z            2
_cell_length_a                   9.3676(8)
_cell_length_b                   9.5884(7)
_cell_length_c                   10.1228(7)
_cell_measurement_reflns_used    3224
_cell_measurement_temperature    99.9(5)
_cell_measurement_theta_max      75.3080
_cell_measurement_theta_min      4.8420
_cell_volume                     817.30(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3587
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details
;
  1 omega   31.00   97.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       40.8203 -125.0000    0.0000 66

  2 omega   36.00   62.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -125.0000  -60.0000 26

  3 omega   71.00  118.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -125.0000  -60.0000 47

  4 omega   48.00  140.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -77.0000  -60.0000 92

  5 omega   63.00  134.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -61.0000  120.0000 71

  6 omega  110.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   45.0000  -30.0000 68

  7 omega   52.00  174.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   15.0000  120.0000 122

  8 omega   43.00   97.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000 -150.0000 54

  9 omega   33.00   87.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000  -60.0000 54

 10 omega   26.00   90.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       40.8203 -125.0000 -180.0000 64

 11 omega   36.00   77.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000   90.0000 41

 12 omega   37.00  122.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -125.0000  150.0000 85

 13 omega -130.00   49.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8203    0.0000   90.0000 179
;
_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      -0.1526893000
_diffrn_orient_matrix_UB_12      0.0020437000
_diffrn_orient_matrix_UB_13      -0.0547524000
_diffrn_orient_matrix_UB_21      -0.0549073000
_diffrn_orient_matrix_UB_22      0.1230272000
_diffrn_orient_matrix_UB_23      0.0539861000
_diffrn_orient_matrix_UB_31      0.0316925000
_diffrn_orient_matrix_UB_32      0.1295921000
_diffrn_orient_matrix_UB_33      -0.1498871000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0102
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4344
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.48
_diffrn_reflns_theta_min         4.75
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.180
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2862
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0486P)^2^+0.2169P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0857
_reflns_number_gt                2679
_reflns_number_total             2862
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma6b02098_si_002.cif
_cod_data_source_block           qiu1cult
_cod_original_cell_volume        817.30(11)
_cod_database_code               1544690
_reflns_odcompleteness_completeness 98.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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:
 C12(H12), C13(H13), C15(H15), C16(H16), C22(H22), C23(H23), C24(H24),
 C25(H25), C26(H26), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C)
;
_olex2_date_sample_data_collection 2015-03-26
_olex2_submission_special_instructions 'No special instructions were received'