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_1505783
_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            'C76 H48 O12'
_chemical_formula_weight         1153.14
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_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
_cell_angle_beta                 114.067(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.637(5)
_cell_length_b                   14.6342(7)
_cell_length_c                   17.525(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.8
_cell_measurement_theta_min      11.2
_cell_volume                     5769.2(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.468
_diffrn_measured_fraction_theta_max 0.468
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           CuK\a
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_exptl_crystal_colour            Colourless
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plates
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_exptl_crystal_size_max          .32
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_refine_ls_extinction_coef       0.00083(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+3.8199P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                3228
_reflns_number_total             4242
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma060885ksi20060420_082542.cif
_cod_data_source_block           hmc9907
_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+3.8199P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+3.8199P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5769.3(15)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1505783