Adamantane-based oxacyclophanes containing pyrazines: synthesis, crystal structure, and self-assembly behavior.
Tominaga, Masahide; Kunitomi, Nobuto; Katagiri, Kosuke; Itoh, Tsutomu; Organic letters 17 (2015) 786–789; doi:10.1021/ol503466e

data_1518686
_publ_section_title
;
 Adamantane-based oxacyclophanes containing pyrazines: synthesis, crystal
 structure, and self-assembly behavior.
;
_journal_issue                   4
_journal_name_full               'Organic letters'
_journal_page_first              786
_journal_page_last               789
_journal_paper_doi               10.1021/ol503466e
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C62 H66 Cl6 N4 O12'
_chemical_formula_weight         1271.89
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_symmetry_space_group_name_Hall  '-P 1'
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_cell_length_c                   21.249(4)
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_cell_measurement_temperature    100
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     3011.8(10)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
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_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30159
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         26.84
_diffrn_reflns_theta_min         0.98
_exptl_absorpt_coefficient_mu    0.351
_exptl_absorpt_correction_T_max  0.9331
_exptl_absorpt_correction_T_min  0.9173
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.25
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_exptl_crystal_size_min          0.20
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         11462
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_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0484P)^2^+1.4678P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1135
_reflns_number_gt                8764
_reflns_number_total             11462
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol503466e_si_003.cif
_cod_data_source_block           2a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 1518685--1518687.cif.
;
_cod_original_cell_volume        3011.8(9)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               1518686