Dynamic Disorder and Conformer Exchange in the Crystalline Monomer of Polycarbonate
Wolak, J. E.; Knutson, J.; Martin, J. D.; Boyle, P.; Sargent, Andrew L.; White, Jeffery L.; The Journal of Physical Chemistry B 107 (2003) 13293–; doi:10.1021/jp036527q

data_1507229
_publ_section_title
;
 Dynamic Disorder and Conformer Exchange in the Crystalline Monomer of
 Polycarbonate
;
_journal_issue                   48
_journal_name_full               'The Journal of Physical Chemistry B'
_journal_page_first              13293
_journal_paper_doi               10.1021/jp036527q
_journal_volume                  107
_journal_year                    2003
_chemical_formula_moiety         'C15 H16 O2 '
_chemical_formula_sum            'C15 H16 O2'
_chemical_formula_weight         228.29
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 100.700(12)
_cell_angle_gamma                90.0
_cell_formula_units_Z            12
_cell_length_a                   17.950(2)
_cell_length_b                   18.879(3)
_cell_length_c                   11.2281(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    213
_cell_measurement_theta_max      19.00
_cell_measurement_theta_min      15.00
_cell_volume                     3738.8(9)
_computing_cell_refinement       'Nonius CAD4 Argus'
_computing_data_collection       'Nonius CAD4 Argus'
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      213
_diffrn_measurement_device       'Nonius CAD-4    '
_diffrn_measurement_method       'Omega scan b/P/b        '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6504
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.20
_diffrn_standards_decay_%        1.4
_diffrn_standards_interval_time  80
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .08
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_description       prism
_exptl_crystal_F_000             1464.85
_exptl_crystal_size_max          .80
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .20
_refine_diff_density_max         .23
_refine_diff_density_min         -.23
_refine_ls_extinction_coef       0.93(15)
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_obs   1.51
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         4009
_refine_ls_R_factor_all          .116
_refine_ls_R_factor_obs          .055
_refine_ls_shift/esd_max         .000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     '1/(\s^2^(F)+ .0005F^2^) '
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .058
_refine_ls_wR_factor_obs         .056
_reflns_number_observed          4019
_reflns_number_total             6504
_reflns_observed_criterion       'Inet > 1.0\s(Inet)'
_cod_data_source_file            jp036527qsi20030930_023135.cif
_cod_data_source_block           BPA
_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 
;
_cod_original_cell_volume        3738.8(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C15 H16 O2 '
_cod_database_code               1507229