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_4113486
_publ_section_title
;
 Mechanically Linked Polycarbonate
;
_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_sum            'C70.5 H90 N8 O14.5'
_chemical_formula_weight         1281.51
_chemical_name_systematic
; 
 ? 
;
_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                84.8760(10)
_cell_angle_beta                 68.5300(10)
_cell_angle_gamma                87.9360(10)
_cell_formula_units_Z            2
_cell_length_a                   12.70810(10)
_cell_length_b                   16.9611(2)
_cell_length_c                   17.2671(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3449.69(7)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.68740
_diffrn_reflns_av_R_equivalents  0.1224
_diffrn_reflns_av_sigmaI/netI    0.2224
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26175
_diffrn_reflns_theta_max         27.13
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.6879
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_description       plate
_exptl_crystal_F_000             1370
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       0.0221(20)
_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   0.956
_refine_ls_goodness_of_fit_obs   1.299
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     859
_refine_ls_number_reflns         14366
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.956
_refine_ls_restrained_S_obs      1.299
_refine_ls_R_factor_all          0.2733
_refine_ls_R_factor_obs          0.1055
_refine_ls_shift/esd_max         3.742
_refine_ls_shift/esd_mean        0.109
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1324P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3197
_refine_ls_wR_factor_obs         0.2373
_reflns_number_observed          4605
_reflns_number_total             14366
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja0292546-3_s2_2.cif
_cod_data_source_block           bishydroxylated_derivative_of_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1324P)^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^)+(0.1324P)^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 
;
_cod_original_cell_volume        3449.69(6)
_cod_original_sg_symbol_H-M      'P 1'
_cod_original_formula_sum        'C70.50 H90 N8 O14.50'
_cod_database_code               4113486