Synthesis and characterization of semiaromatic polyamides comprising benzofurobenzofuran repeating units
Cretenoud, Julien; Özen, Bilal; Schmaltz, Thomas; Görl, Daniel; Fabrizio, Alberto; Corminboeuf, Clémence; Fadaei Tirani, Farzaneh; Scopelliti, Rosario; Frauenrath, Holger; Polym. Chem. 8 (2017) 2197–; doi:10.1039/C7PY00129K

data_1545521
_publ_section_title
;
 Synthesis and characterization of semiaromatic polyamides comprising
 benzofurobenzofuran repeating units
;
_journal_issue                   14
_journal_name_full               'Polym. Chem.'
_journal_page_first              2197
_journal_paper_doi               10.1039/C7PY00129K
_journal_volume                  8
_journal_year                    2017
_chemical_formula_moiety         'C22 H20 O6'
_chemical_formula_sum            'C22 H20 O6'
_chemical_formula_weight         380.38
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-01-18 deposited with the CCDC.
2017-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                63.052(4)
_cell_angle_beta                 82.840(4)
_cell_angle_gamma                86.270(4)
_cell_formula_units_Z            2
_cell_length_a                   8.7557(4)
_cell_length_b                   10.3822(4)
_cell_length_c                   11.1677(5)
_cell_measurement_reflns_used    5102
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.4780
_cell_measurement_theta_min      4.9420
_cell_volume                     897.85(7)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1333
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -66.00  30.00   1.00    2.50    --  -42.26  57.00  30.00   96
  2  \w     42.00  69.00   1.00    2.50    --   42.26-125.00-150.00   27
  3  \w     45.00  97.00   1.00    2.50    --   42.26-125.00-180.00   52
  4  \w     85.00 110.00   1.00   10.00    --  112.00-111.00 -90.00   25
  5  \w     76.00 115.00   1.00   10.00    --  112.00-111.00 -30.00   39
  6  \w     83.00 138.00   1.00   10.00    --  112.00 -45.00   0.00   55
  7  \w     88.00 116.00   1.00   10.00    --  112.00-111.00  60.00   28
  8  \w     79.00 116.00   1.00   10.00    --  112.00-111.00 120.00   37
  9  \w     64.00 108.00   1.00   10.00    --  112.00 -61.00  60.00   44
 10  \w     53.00  80.00   1.00   10.00    --  112.00 -45.00   0.00   27
 11  \w     59.00 145.00   1.00   10.00    --  112.00 -77.00 -60.00   86
 12  \w     81.00 139.00   1.00   10.00    --  112.00 -30.00 -90.00   58
 13  \w    128.00 171.00   1.00   10.00    --  112.00  45.00 -90.00   43
 14  \w    116.00 178.00   1.00   10.00    --  112.00 111.00  30.00   62
 15  \w    121.00 151.00   1.00   10.00    --  112.00 178.00 -30.00   30
 16  \w     84.00 150.00   1.00   10.00    --  112.00 178.00 -90.00   66
 17  \w     80.00 132.00   1.00   10.00    --  112.00 178.00 -60.00   52
 18  \w     60.00 118.00   1.00   10.00    --  112.00 178.00 -30.00   58
 19  \w     96.00 145.00   1.00   10.00    --  112.00  61.00 150.00   49
 20  \w     93.00 172.00   1.00   10.00    --  112.00  45.00  90.00   79
 21  \w     89.00 178.00   1.00   10.00    --  112.00  45.00   0.00   89
 22  \w     47.00  74.00   1.00   10.00    --  112.00-111.00  30.00   27
 23  \w     40.00  72.00   1.00   10.00    --  112.00-111.00 -30.00   32
 24  \w     38.00  72.00   1.00   10.00    --  112.00 -30.00 -90.00   34
 25  \w   -109.00 -19.00   1.00    2.50    --  -42.26 -57.00-120.00   90
 26  \w   -110.00 -14.00   1.00    2.50    --  -42.26 -57.00 120.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0129
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7574
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.788
_diffrn_reflns_theta_min         4.467
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.850
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       irregular
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.309
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.135
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         3705
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0449P)^2^+0.3559P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0927
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3511
_reflns_number_total             3705
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7py00129k2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 1545521--1545522.cif.'
_cod_original_cell_volume        897.85(8)
_cod_database_code               1545521
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              86585