A new polymerisation route to conjugated polymers: regio- and stereoselective synthesis of linear and hyperbranched poly(arylene chlorovinylene)s by decarbonylative polyaddition of aroyl chlorides and alkynes
Liu, Jianzhao; Deng, Chunmei; Tseng, Nai-Wen; Chan, Carrie Y. K.; Yue, Yanan; Ng, Jason C. Y.; Lam, Jacky W. Y.; Wang, Jian; Hong, Yuning; Sung, Herman H. Y.; Williams, Ian D.; Tang, Ben Zhong; Chemical Science 2 (2011) 1850–; doi:10.1039/c1sc00300c

data_1515629
_publ_section_title
;
 A new polymerisation route to conjugated polymers: regio- and
 stereoselective synthesis of linear and hyperbranched poly(arylene
 chlorovinylene)s by decarbonylative polyaddition of aroyl chlorides and
 alkynes
;
_journal_issue                   9
_journal_name_full               'Chemical Science'
_journal_page_first              1850
_journal_paper_doi               10.1039/c1sc00300c
_journal_volume                  2
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C22 H16 Cl2'
_chemical_formula_sum            'C22 H16 Cl2'
_chemical_formula_weight         351.25
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.24573(8)
_cell_length_b                   7.28740(10)
_cell_length_c                   37.2516(5)
_cell_measurement_reflns_used    4971
_cell_measurement_temperature    173
_cell_measurement_theta_max      71.3792
_cell_measurement_theta_min      9.3804
_cell_volume                     1695.51(4)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_molecular_graphics
;
OLEX2: a complete structure solution, refinement and analysis program. Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_publication_material
;
OLEX2: a complete structure solution, refinement and analysis program. Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173.0
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 15.9578
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details
;
1 omega 46.00 72.50 0.5000 20.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -50.0000 -90.0000 53

2 omega 42.00 83.50 0.5000 20.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -50.0000 90.0000 83

3 omega 50.00 79.50 0.5000 20.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -50.0000 -150.0000 59

4 omega 27.00 118.50 0.5000 6.0000
omega____ theta____ kappa____ phi______ frames
- 55.0000 77.0000 -30.0000 183

5 omega 85.00 119.50 0.5000 6.0000
omega____ theta____ kappa____ phi______ frames
- 55.0000 125.0000 -30.0000 69

6 omega 81.00 135.00 0.5000 20.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 111.0000 150.0000 108

7 omega 43.00 91.00 0.5000 20.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -114.0000 99.0000 96

8 omega 37.00 70.00 0.5000 20.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -25.0000 120.0000 66

9 omega 49.00 76.00 0.5000 20.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -50.0000 -180.0000 54

10 omega 39.00 71.50 0.5000 20.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -25.0000 60.0000 65

11 omega 39.00 64.50 0.5000 20.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -25.0000 30.0000 51

12 omega 43.00 70.00 0.5000 20.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -25.0000 -30.0000 54

13 omega 140.00 170.00 0.5000 20.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 111.0000 150.0000 60

14 omega 38.00 70.50 0.5000 20.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -25.0000 0.0000 65

15 omega 49.00 76.00 0.5000 20.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -50.0000 -60.0000 54

16 omega 57.00 83.50 0.5000 20.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -50.0000 150.0000 53

17 omega 26.00 121.50 0.5000 6.0000
omega____ theta____ kappa____ phi______ frames
- 55.0000 77.0000 30.0000 191
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0899606
_diffrn_orient_matrix_UB_12      0.1688691
_diffrn_orient_matrix_UB_13      -0.0198204
_diffrn_orient_matrix_UB_21      -0.0576214
_diffrn_orient_matrix_UB_22      -0.1217508
_diffrn_orient_matrix_UB_23      -0.0324036
_diffrn_orient_matrix_UB_31      -0.2222014
_diffrn_orient_matrix_UB_32      -0.036762
_diffrn_orient_matrix_UB_33      0.0163985
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0165
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            5408
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.48
_diffrn_reflns_theta_min         9.39
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_exptl_absorpt_coefficient_mu    3.413
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.56208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.001(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3017
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0258
_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^)+(0.0468P)^2^+0.1871P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0717
_reflns_number_gt                2937
_reflns_number_total             3017
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1sc00300c.txt
_cod_data_source_block           JIAN9CULT
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               1515629