Regio- and stereoselective construction of stimuli-responsive macromolecules by a sequential coupling-hydroamination polymerization route
Deng, Haiqin; He, Zikai; Lam, Jacky W. Y.; Tang, Ben Zhong; Polym. Chem. 6 (2015) 8297–; doi:10.1039/C5PY01424G

data_1534136
_publ_section_title
;
 Regio- and stereoselective construction of stimuli-responsive
 macromolecules by a sequential coupling-hydroamination polymerization
 route
;
_journal_issue                   48
_journal_name_full               'Polym. Chem.'
_journal_page_first              8297
_journal_paper_doi               10.1039/C5PY01424G
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C39 H35 N O'
_chemical_formula_sum            'C39 H35 N O'
_chemical_formula_weight         533.68
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-04-28
_audit_creation_method
;
  Olex2 1.2-beta
  (compiled May  9 2012 12:37:22, GUI svn.r4230)
;
_audit_update_record
;
2014-06-19 deposited with the CCDC.
2015-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.9955(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.39657(15)
_cell_length_b                   15.07422(12)
_cell_length_c                   10.42570(8)
_cell_measurement_reflns_used    14893
_cell_measurement_temperature    99.9(2)
_cell_measurement_theta_max      74.1380
_cell_measurement_theta_min      4.6120
_cell_volume                     3010.86(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
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;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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_computing_data_reduction
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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
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      99.9(2)
_diffrn_detector_area_resol_mean 10.3587
_diffrn_measured_fraction_theta_full 0.9993
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_diffrn_measurement_details
;
  1 omega   27.00  115.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.7655 -111.0000  150.0000 88

  2 omega -130.00   52.00   1.0000   12.3900
omega____ theta____ kappa____ phi______ frames
    -      -39.2655    0.0000  -30.0000 182

  3 omega   75.00  101.00   1.0000   12.3900
omega____ theta____ kappa____ phi______ frames
    -       39.2655 -125.0000  -30.0000 26

  4 omega   28.00   98.00   1.0000   12.3900
omega____ theta____ kappa____ phi______ frames
    -       39.2655 -125.0000 -150.0000 70

  5 omega   14.00   57.00   1.0000   12.3900
omega____ theta____ kappa____ phi______ frames
    -       39.2655  -99.0000   30.0000 43

  6 omega   83.00  125.00   1.0000   12.3900
omega____ theta____ kappa____ phi______ frames
    -       39.2655  153.0000 -150.0000 42

  7 omega   27.00   71.00   1.0000   12.3900
omega____ theta____ kappa____ phi______ frames
    -       39.2655 -125.0000  -30.0000 44

  8 omega   33.00   98.00   1.0000   12.3900
omega____ theta____ kappa____ phi______ frames
    -      112.7655  -45.0000    0.0000 65

  9 omega   33.00   83.00   1.0000   12.3900
omega____ theta____ kappa____ phi______ frames
    -      112.7655  -30.0000  -60.0000 50

 10 omega   31.00  109.00   1.0000   12.3900
omega____ theta____ kappa____ phi______ frames
    -      112.7655  -94.0000   30.0000 78

 11 omega   50.00  104.00   1.0000   12.3900
omega____ theta____ kappa____ phi______ frames
    -      112.7655  -94.0000  -60.0000 54

 12 omega   34.00   98.00   1.0000   12.3900
omega____ theta____ kappa____ phi______ frames
    -      112.7655  -45.0000 -180.0000 64

 13 omega   47.00   98.00   1.0000   12.3900
omega____ theta____ kappa____ phi______ frames
    -      112.7655  -45.0000 -120.0000 51

 14 omega  103.00  177.00   1.0000   12.3900
omega____ theta____ kappa____ phi______ frames
    -      112.7655   61.0000  -30.0000 74

 15 omega   28.00   89.00   1.0000   12.3900
omega____ theta____ kappa____ phi______ frames
    -      112.7655  -30.0000    0.0000 61

 16 omega   22.00  109.00   1.0000   12.3900
omega____ theta____ kappa____ phi______ frames
    -      112.7655  -94.0000 -180.0000 87

 17 omega   27.00  178.00   1.0000   12.3900
omega____ theta____ kappa____ phi______ frames
    -      112.7655   15.0000  -60.0000 151

 18 omega -124.00   -2.00   1.0000   12.3900
omega____ theta____ kappa____ phi______ frames
    -      -39.2655  -37.0000 -180.0000 122

 19 omega -131.00    0.00   1.0000   12.3900
omega____ theta____ kappa____ phi______ frames
    -      -39.2655  -77.0000  -30.0000 131

 20 omega -123.00  -73.00   1.0000   12.3900
omega____ theta____ kappa____ phi______ frames
    -      -39.2655 -125.0000  -60.0000 50

 21 omega    0.00  131.00   1.0000   12.3900
omega____ theta____ kappa____ phi______ frames
    -       39.2655   77.0000  150.0000 131

 22 omega   23.00  102.00   1.0000   12.3900
omega____ theta____ kappa____ phi______ frames
    -       39.2655 -125.0000  -90.0000 79

 23 omega   23.00   70.00   1.0000   12.3900
omega____ theta____ kappa____ phi______ frames
    -      112.7655   15.0000  120.0000 47
;
_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      -0.0789877000
_diffrn_orient_matrix_UB_12      0.0164159000
_diffrn_orient_matrix_UB_13      -0.0083064000
_diffrn_orient_matrix_UB_21      -0.0124750000
_diffrn_orient_matrix_UB_22      -0.1008138000
_diffrn_orient_matrix_UB_23      0.0048280000
_diffrn_orient_matrix_UB_31      0.0086840000
_diffrn_orient_matrix_UB_32      0.0040553000
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_diffrn_radiation_monochromator  mirror
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_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0124
_diffrn_reflns_av_unetI/netI     0.0115
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_diffrn_reflns_limit_l_max       12
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_diffrn_reflns_number            22649
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_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           0.80
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_diffrn_source_target            Cu
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_exptl_absorpt_coefficient_mu    0.532
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89792
_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    1.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.20
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_refine_diff_density_max         0.187
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_refine_diff_density_rms         0.032
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         5446
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0314
_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^)+(0.0372P)^2^+0.8945P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0778
_reflns_number_gt                4991
_reflns_number_total             5446
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5py01424g2.cif
_cod_data_source_block           TPE-E-ketene
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 1534136.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1534136
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13