Functional isocoumarin-containing polymers synthesized by rhodium-catalyzed oxidative polycoupling of aryl diacid and internal diyne
Han, Ting; Deng, Haiqin; Yu, Chris Y. Y.; Gui, Chen; Song, Zhegang; Kwok, Ryan T. K.; Lam, Jacky W. Y.; Tang, Ben Zhong; Polym. Chem. 7 (2016) 2501–; doi:10.1039/C6PY00206D

data_1542572
_publ_section_title
;
 Functional isocoumarin-containing polymers synthesized by
 rhodium-catalyzed oxidative polycoupling of aryl diacid and internal
 diyne
;
_journal_issue                   14
_journal_name_full               'Polym. Chem.'
_journal_page_first              2501
_journal_paper_doi               10.1039/C6PY00206D
_journal_volume                  7
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C23 H18 O3'
_chemical_formula_sum            'C23 H18 O3'
_chemical_formula_weight         342.37
_chemical_name_common            'Methyl model compound'
_chemical_name_systematic
4-(4-methoxyphenyl)-6-methyl-3-phenyl-1H-isochromen-1-one
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc1418q5
_audit_creation_date             2014-10-24
_audit_creation_method
;
  Olex2 1.2-beta
  (compiled May  9 2012 12:37:22, GUI svn.r4230)
;
_audit_update_record
;
2015-01-16 deposited with the CCDC.
2016-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.1098(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.82646(9)
_cell_length_b                   9.44106(13)
_cell_length_c                   15.6160(3)
_cell_measurement_reflns_used    3805
_cell_measurement_temperature    99.9(4)
_cell_measurement_theta_max      74.9550
_cell_measurement_theta_min      5.4850
_cell_volume                     845.67(2)
_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
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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_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      99.9(4)
_diffrn_detector_area_resol_mean 10.3587
_diffrn_measured_fraction_theta_full 0.9963
_diffrn_measured_fraction_theta_max 0.9796
_diffrn_measurement_details
;
  1 omega   43.00  115.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -111.0000  150.0000 72

  2 omega -119.00  -11.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.8203  -77.0000  -30.0000 108

  3 omega  -49.00   27.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.8203   57.0000   90.0000 76

  4 omega -111.00  -13.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.8203  -57.0000 -150.0000 98

  5 omega   24.00   92.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       40.8203 -125.0000 -180.0000 68

  6 omega   34.00   90.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000  -60.0000 56

  7 omega   33.00   85.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000   60.0000 52

  8 omega   37.00   98.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000 -150.0000 61

  9 omega   43.00   86.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000  120.0000 43

 10 omega   45.00   87.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000  150.0000 42

 11 omega   52.00  108.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000 -120.0000 56

 12 omega   36.00  136.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -77.0000  -30.0000 100

 13 omega   80.00  172.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   30.0000   90.0000 92

 14 omega   90.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   45.0000  -30.0000 88
;
_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      -0.0027525000
_diffrn_orient_matrix_UB_12      0.1275298000
_diffrn_orient_matrix_UB_13      -0.0616980000
_diffrn_orient_matrix_UB_21      0.0443017000
_diffrn_orient_matrix_UB_22      -0.1001570000
_diffrn_orient_matrix_UB_23      -0.0732645000
_diffrn_orient_matrix_UB_31      -0.2648754000
_diffrn_orient_matrix_UB_32      -0.0182161000
_diffrn_orient_matrix_UB_33      -0.0294814000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0120
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4507
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.47
_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    0.707
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87146
_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    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             360
_exptl_crystal_recrystallization_method 'Vapour Deposition'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.104
_refine_diff_density_min         -0.131
_refine_diff_density_rms         0.027
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.09(14)
_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     237
_refine_ls_number_reflns         2180
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_gt           0.0221
_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^)+(0.0349P)^2^+0.1239P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0557
_refine_ls_wR_factor_ref         0.0558
_reflns_number_gt                2170
_reflns_number_total             2180
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6py00206d2.cif
_cod_data_source_block           ting1cult
_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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 1542572.cif.
;
_cod_original_sg_symbol_H-M      Pc
_cod_database_code               1542572
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13