Oligobisvelcraplex: self-assembled linear oligomer by solvophobic pi-pistacking interaction of bisvelcrands based on resorcin[4]arene.
Ihm, Hyejae; Ahn, Jae-Suk; Lah, Myoung Soo; Ko, Young Ho; Paek, Kyungsoo; Organic letters 6 (2004) 3893–3896; doi:10.1021/ol048539f

data_1507007
_publ_section_title
;
 Oligobisvelcraplex: self-assembled linear oligomer by solvophobic
 pi-pistacking interaction of bisvelcrands based on resorcin[4]arene.
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_journal_issue                   22
_journal_name_full               'Organic letters'
_journal_page_first              3893
_journal_page_last               3896
_journal_paper_doi               10.1021/ol048539f
_journal_volume                  6
_journal_year                    2004
_chemical_formula_sum            'C89 H81 Br N8 O9'
_chemical_formula_weight         1486.53
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 113.646(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   36.820(3)
_cell_length_b                   29.693(3)
_cell_length_c                   38.200(3)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      1.02
_cell_volume                     38257(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_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  0.1734
_diffrn_reflns_av_sigmaI/netI    0.3341
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            120558
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.27
_diffrn_standards_decay_%        <2.0
_exptl_absorpt_coefficient_mu    0.482
_exptl_absorpt_correction_T_max  0.8123
_exptl_absorpt_correction_T_min  0.6991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.032
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             12448
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.45
_refine_diff_density_max         1.914
_refine_diff_density_min         -1.087
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.296
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1663
_refine_ls_number_reflns         45568
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.329
_refine_ls_R_factor_all          0.4691
_refine_ls_R_factor_gt           0.2233
_refine_ls_shift/su_max          3.182
_refine_ls_shift/su_mean         0.042
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5004
_refine_ls_wR_factor_ref         0.5895
_reflns_number_gt                10057
_reflns_number_total             45568
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol048539fsi20040726_090939.cif
_cod_data_source_block           o3_117mo
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1507007