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_4113487
_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_analytical     'C35 H42 N4 O6 '
_chemical_formula_moiety         'C35 H40 N4 O5.H2 O '
_chemical_formula_structural     'C35 H42 N4 O6 '
_chemical_formula_sum            'C35 H42 N4 O6'
_chemical_formula_weight         614.74
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.70(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.37(1)
_cell_length_b                   12.39(1)
_cell_length_c                   23.492(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      29.1
_cell_measurement_theta_min      23.4
_cell_volume                     3303(4)
_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)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1993)
;
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device_type  'Rigaku AFC7S'
_diffrn_measurement_method       \w
_diffrn_orient_matrix_UB_11      0.00773
_diffrn_orient_matrix_UB_12      -0.00639
_diffrn_orient_matrix_UB_13      0.04251
_diffrn_orient_matrix_UB_21      -0.00758
_diffrn_orient_matrix_UB_22      0.08009
_diffrn_orient_matrix_UB_23      0.00346
_diffrn_orient_matrix_UB_31      -0.08747
_diffrn_orient_matrix_UB_32      -0.00751
_diffrn_orient_matrix_UB_33      0.00068
_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  0.34645
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            5466
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         60.12
_diffrn_reflns_theta_min         3.57
_diffrn_standards_decay_%        -3.51
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.412
_exptl_absorpt_correction_type
;
\DF (DIFABS; Walker & Stuart, 1983)
;
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_description       plate
_exptl_crystal_F_000             1312.00
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.31
_refine_ls_abs_structure_details -
_refine_ls_abs_structure_Flack   -
_refine_ls_extinction_coef       0.000001266
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_ref   2.988
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     407
_refine_ls_number_reflns         1978
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.1068
_refine_ls_shift/esd_max         0.0000
_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_ref         0.0624
_reflns_number_gt                1978
_reflns_number_total             5173
_reflns_threshold_expression     I>1.50\s(I)
_cod_data_source_file            ja0292546-3_s2_3.cif
_cod_data_source_block           secondary_amide_macrocycle_4
_cod_depositor_comments
;
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_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C35 H42 N4 O6 '
_cod_database_code               4113487