Self-Sorting Molecular Clips
Soumyadip Ghosh; Anxin Wu; James C. Fettinger; Peter Y. Zavalij; Lyle Isaacs; Journal of Organic Chemistry 73 (2008) 5915–5925; doi:10.1021/jo8009424

data_4023560
_publ_section_title
;
 Self-Sorting Molecular Clips
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5915
_journal_page_last               5925
_journal_paper_doi               10.1021/jo8009424
_journal_volume                  73
_journal_year                    2008
_chemical_absolute_configuration ad
_chemical_formula_moiety         '(C56 H58 N10 O14), (C2 H3 N)10.5'
_chemical_formula_sum            'C62 H74.5 N15.5 O14'
_chemical_formula_weight         1260.87
_chemical_name_common            CT
_chemical_name_systematic
;
CT
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 & ZCIF'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.6050(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.7331(10)
_cell_length_b                   11.8298(7)
_cell_length_c                   16.4880(10)
_cell_measurement_reflns_used    6589
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.1
_cell_volume                     3158.3(3)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XSHEL (Bruker, 1999)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      220(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker Smart1000'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      366,366,366,726
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'cactus needle'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      0.0474561
_diffrn_orient_matrix_UB_12      0.0418367
_diffrn_orient_matrix_UB_13      0.0367118
_diffrn_orient_matrix_UB_21      0.0176602
_diffrn_orient_matrix_UB_22      0.0253810
_diffrn_orient_matrix_UB_23      -0.0506675
_diffrn_orient_matrix_UB_31      -0.0353554
_diffrn_orient_matrix_UB_32      0.0689286
_diffrn_orient_matrix_UB_33      -0.0036367
_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  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32666
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.72
_diffrn_source_current           30
_diffrn_source_voltage           50
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    not-measured
_exptl_crystal_description       pyramid
_exptl_crystal_F_000             1334
_exptl_crystal_id                'Isaacs/Ghosh CT-CH3CN'
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.18
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details '(Flack, 1983)'
_refine_ls_abs_structure_Flack   -0.4(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     729
_refine_ls_number_reflns         11018
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0095P)^2^+2.95P], P=(max(Fo^2^,0)+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.0993
_reflns_Friedel_coverage         0.983
_reflns_number_gt                9664
_reflns_number_total             11018
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo8009424-File006.cif
_cod_data_source_block           1413
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P c'
_cod_original_formula_sum        'C62 H74.50 N15.50 O14'
_cod_database_code               4023560
_diffrn_detector_distance-ccd    4.939
_diffrn_measurement_frame_size-ccd 512
_diffrn_measurement_frame_time-ccd 23
_diffrn_measurement_frame_width-ccd 0.5
_diffrn_measurement_total_frames-ccd 1824
_diffrn_measurement_total_time-ccd 15.28