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_4113485
_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 H85 N8 O12.5'
_chemical_formula_weight         1238.49
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             1999-01-26
_audit_creation_method           'by teXsan v1.8'
_cell_angle_alpha                90
_cell_angle_beta                 95.94(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.154(7)
_cell_length_b                   12.48(5)
_cell_length_c                   41.59(1)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      25.2
_cell_volume                     14018(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device_type  'Rigaku AFC7S'
_diffrn_measurement_method       \w
_diffrn_orient_matrix_UB_11      -0.00722
_diffrn_orient_matrix_UB_12      -0.07208
_diffrn_orient_matrix_UB_13      -0.00990
_diffrn_orient_matrix_UB_21      -0.03385
_diffrn_orient_matrix_UB_22      0.02495
_diffrn_orient_matrix_UB_23      -0.00852
_diffrn_orient_matrix_UB_31      0.01314
_diffrn_orient_matrix_UB_32      0.02463
_diffrn_orient_matrix_UB_33      -0.02034
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.09533
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            11247
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         60.22
_diffrn_reflns_theta_min         3.20
_diffrn_standards_decay_%        6.01
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.660
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.683
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_description       block
_exptl_crystal_F_000             5288.00
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.90
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.620
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     821
_refine_ls_number_reflns         4606
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0936
_refine_ls_shift/esd_max         0.9790
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00014|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0887
_reflns_number_gt                4606
_reflns_number_total             10975
_reflns_threshold_expression     I>1.50\s(I)
_cod_data_source_file            ja0292546-3_s2_1.cif
_cod_data_source_block           catenane_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00014|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) + 0.00014|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        14013.9(5)
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C70 H85 N8 O12.50 '
_cod_database_code               4113485