Synthesis and Structure of Feet-to-Feet Connected Bisresorcinarenes.
Shimoyama, Daisuke; Ikeda, Toshiaki; Sekiya, Ryo; Haino, Takeharu; The Journal of organic chemistry 82 (2017) 13220–13230; doi:10.1021/acs.joc.7b02301

data_4033236
_publ_section_title
;
 Synthesis and Structure of Feet-to-Feet Connected Bisresorcinarenes.
;
_journal_issue                   24
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              13220
_journal_page_last               13230
_journal_paper_doi               10.1021/acs.joc.7b02301
_journal_volume                  82
_journal_year                    2017
_chemical_formula_moiety         'C88 H104 O16, 7(C4 H9 N O), C4 H8 O2'
_chemical_formula_sum            'C120 H175 N7 O25'
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_chemical_name_systematic
;
 ?
;
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_cell_angle_beta                 75.329(3)
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_cell_length_a                   16.813(4)
_cell_length_b                   21.414(5)
_cell_length_c                   22.481(5)
_cell_measurement_reflns_used    9868
_cell_measurement_temperature    123(2)
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_cell_measurement_theta_min      2.35
_cell_volume                     7079(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      123(2)
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_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device_type  'Bluker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_av_unetI/netI     0.1226
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
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_diffrn_reflns_limit_k_min       -28
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_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            82480
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.108
_diffrn_reflns_theta_min         1.713
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.993
_exptl_crystal_description       block
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_refine_diff_density_max         0.952
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_refine_ls_number_reflns         33527
_refine_ls_number_restraints     2294
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_refine_ls_R_factor_gt           0.1136
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1566P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2829
_refine_ls_wR_factor_ref         0.3171
_reflns_Friedel_coverage         0
_reflns_number_gt                15494
_reflns_number_total             33527
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo7b02301_si_002.cif
_cod_data_source_block           C10OH_compound_1c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 4033235--4033239.cif.
;
_cod_database_code               4033236