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_4023561
_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_formula_moiety         '(C54 H56 N12 O16), 1.78(C2 H3 N)'
_chemical_formula_sum            'C57.56 H61.34 N13.78 O16'
_chemical_formula_weight         1202.18
_chemical_name_common            'Two intrpenetrating arcs'
_chemical_name_systematic
;
Two intrpenetrating arcs
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 112.289(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   58.514(9)
_cell_length_b                   14.196(2)
_cell_length_c                   32.059(5)
_cell_measurement_reflns_used    7354
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      23.8
_cell_measurement_theta_min      2.1
_cell_volume                     24641(7)
_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 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      366,306
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'glass capillary'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      -0.0169128
_diffrn_orient_matrix_UB_12      -0.0096883
_diffrn_orient_matrix_UB_13      -0.0234700
_diffrn_orient_matrix_UB_21      0.0005390
_diffrn_orient_matrix_UB_22      -0.0676188
_diffrn_orient_matrix_UB_23      0.0090309
_diffrn_orient_matrix_UB_31      -0.0073880
_diffrn_orient_matrix_UB_32      0.0171124
_diffrn_orient_matrix_UB_33      0.0224380
_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  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       62
_diffrn_reflns_limit_h_min       -62
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            43060
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.37
_diffrn_source_current           40
_diffrn_source_voltage           50
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    not-measured
_exptl_crystal_description       prism
_exptl_crystal_F_000             10099
_exptl_crystal_id                'isaacs/Ghosh CC-Urea in CHCl3,C6H5CH3,CH3CN'
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.27
_platon_squeeze_details
; 
Heavily disordered acetonitrile solvent was removed using SQUEEZE
yielding 4x71.9/23 = 12.5 molecules per unit cell
;
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1612
_refine_ls_number_reflns         15812
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0618
_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^)+(0.022P)^2^+99.2P], P=(max(Fo^2^,0)+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1413
_refine_ls_wR_factor_ref         0.1485
_reflns_number_gt                11742
_reflns_number_total             15812
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo8009424-File007.cif
_cod_data_source_block           1472
_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      'C 2/c'
_cod_database_code               4023561
_diffrn_detector_distance-ccd    4.950
_diffrn_measurement_frame_size-ccd 512
_diffrn_measurement_frame_time-ccd 38
_diffrn_measurement_frame_width-ccd 0.5
_diffrn_measurement_total_frames-ccd 672
_diffrn_measurement_total_time-ccd 8.4