Synthesis of a Catechol-Based Poly(ether ether ketone) (“o-PEEK”) by Classical Step-Growth Polymerization and by Entropically Driven Ring-Opening Polymerization of Macrocyclic Oligomers
Ben-Haida, Abderrazak; Colquhoun, Howard M.; Hodge, Philip; Williams, David J.; Macromolecules 39 (2006) 6467–; doi:10.1021/ma060885k

data_1505782
_publ_section_title
;
 Synthesis of a Catechol-Based Poly(ether ether ketone)
 (&#x201C;o-PEEK&#x201D;) by Classical Step-Growth Polymerization and by
 Entropically Driven Ring-Opening Polymerization of Macrocyclic Oligomers
;
_journal_issue                   19
_journal_name_full               Macromolecules
_journal_page_first              6467
_journal_paper_doi               10.1021/ma060885k
_journal_volume                  39
_journal_year                    2006
_chemical_formula_sum            'C40 H24.4 Cl7.6 O6'
_chemical_formula_weight         870.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_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                 90.397(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.831(4)
_cell_length_b                   6.1603(8)
_cell_length_c                   17.0632(17)
_cell_measurement_reflns_used    34
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      31.08
_cell_measurement_theta_min      11.35
_cell_volume                     3766.3(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5804
_diffrn_reflns_theta_full        59.99
_diffrn_reflns_theta_max         59.99
_diffrn_reflns_theta_min         3.70
_exptl_absorpt_coefficient_mu    5.614
_exptl_absorpt_correction_T_max  .7475
_exptl_absorpt_correction_T_min  .3757
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Platy needles'
_exptl_crystal_F_000             1766
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.00033(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         5575
_refine_ls_number_restraints     366
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0579
_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^)+(0.0977P)^2^+1.1184P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.1627
_reflns_number_gt                3995
_reflns_number_total             5575
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma060885ksi20060420_082517.cif
_cod_data_source_block           hmc9906
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Numerical'
changed to 'numerical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2/c
_cod_original_formula_sum        'C40 H24.40 Cl7.60 O6'
_cod_database_code               1505782