Cyclo‐depolymerisation of polyundecanoate and related polyesters: characterisation of cyclic oligoundecanoates and related cyclic oligoesters
Ruddick, Clare L.; Hodge, Philip; Zhuo, Yang; Beddoes, Roy L.; Helliwell, Madeleine; Journal of Materials Chemistry 9 (1999) 2399–; doi:10.1039/a903767e

data_7213094
_publ_section_title
;
 Cyclo&#x2010;depolymerisation of polyundecanoate and related polyesters:
 characterisation of cyclic oligoundecanoates and related cyclic
 oligoesters
;
_journal_issue                   10
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2399
_journal_paper_doi               10.1039/a903767e
_journal_volume                  9
_journal_year                    1999
_chemical_formula_moiety         'C22 H40 O4 '
_chemical_formula_sum            'C22 H40 O4'
_chemical_formula_weight         368.56
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             1999-04-22
_audit_creation_method           'by teXsan v1.7'
_audit_update_record             ?
_cell_angle_alpha                90
_cell_angle_beta                 95.74(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.653(7)
_cell_length_b                   8.130(2)
_cell_length_c                   9.857(4)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    290.2
_cell_measurement_theta_max      11.0
_cell_measurement_theta_min      7.8
_cell_volume                     2204.9(12)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1995)'
_computing_publication_material  'teXsan (MSC, 1995)'
_computing_structure_refinement  'teXsan (MSC, 1995)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1993)
;
_diffrn_ambient_temperature      290.2
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w
_diffrn_orient_matrix_UB_11      -0.00330
_diffrn_orient_matrix_UB_12      -0.09147
_diffrn_orient_matrix_UB_13      0.06627
_diffrn_orient_matrix_UB_21      -0.03619
_diffrn_orient_matrix_UB_22      0.00669
_diffrn_orient_matrix_UB_23      -0.01779
_diffrn_orient_matrix_UB_31      0.00072
_diffrn_orient_matrix_UB_32      -0.08197
_diffrn_orient_matrix_UB_33      -0.07542
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.03035
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4486
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        -1.20
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.951
_exptl_absorpt_correction_type
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            colourlessprismatic
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             816.00
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.16
_refine_diff_density_min         -0.13
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.775
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     235
_refine_ls_number_reflns         1767
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0497
_refine_ls_shift/esd_max         0.0003
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00000|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0354
_reflns_number_observed          1767
_reflns_number_total             4226
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            903767esup1.cif
_cod_data_source_block           S487/1
_cod_depositor_comments
;
 Renaming the _geom_torsion_site_symmetry_4 data item to _geom_torsion.
 The initial data name misassignment was cause by the incorrect data name
 order in the loop and the removal of data items containing only unknown
 ('?') or inapplicable ('.') values.

 Antanas Vaitkus,
 2018-08-08

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00000|Fo|^2^]' 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) + 0.00000|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2204(2)
_cod_original_sg_symbol_H-M      'P 21/c     '
_cod_original_formula_sum        'C22 H40 O4 '
_cod_database_code               7213094