Mechanically Linked Polycarbonate
Charles-André Fustin; Christian Bailly; Guy J. Clarkson; Philippe De Groote; Trent H. Galow; David A. Leigh; Duncan Robertson; Alexandra M. Z. Slawin; Jenny K. Y. Wong; Journal of the American Chemical Society 125 (2003) 2200–2207; doi:10.1021/ja0292546

data_4113489
_publ_section_title
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 Mechanically Linked Polycarbonate
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2200
_journal_page_last               2207
_journal_paper_doi               10.1021/ja0292546
_journal_volume                  125
_journal_year                    2003
_chemical_formula_analytical     'C78 H100 N8 O11'
_chemical_formula_moiety         'C39 H49 N4 O5.C39 H49 N4 O5.H2 O1'
_chemical_formula_structural     'C78 H100 N8 O11'
_chemical_formula_sum            'C78 H100 N8 O11'
_chemical_formula_weight         1325.66
_chemical_name_systematic
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 ? 
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_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                71.3310(10)
_cell_angle_beta                 83.9370(10)
_cell_angle_gamma                79.5650(10)
_cell_formula_units_Z            4
_cell_length_a                   16.0178(3)
_cell_length_b                   23.1950(6)
_cell_length_c                   23.2949(5)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      168
_cell_measurement_theta_min      12
_cell_volume                     8053.3(3)
_computing_cell_refinement       SMART/SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       SMART
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0965
_diffrn_reflns_av_sigmaI/netI    0.2158
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            37390
_diffrn_reflns_theta_max         23.33
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.320112
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_description       prism
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.363
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       0.0026(5)
_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_all   0.933
_refine_ls_goodness_of_fit_obs   1.588
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1446
_refine_ls_number_reflns         22686
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_restrained_S_obs      1.588
_refine_ls_R_factor_all          0.3135
_refine_ls_R_factor_obs          0.1680
_refine_ls_shift/esd_max         -0.347
_refine_ls_shift/esd_mean        0.047
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2506P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.5043
_refine_ls_wR_factor_obs         0.4019
_reflns_number_observed          6109
_reflns_number_total             22736
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja0292546-3_s2_5.cif
_cod_data_source_block           bis_O_allyl_derivative_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.2506P)^2^+0.0000P] 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^)+(0.2506P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4113489