Tetraphenylethylene-based expanded oxacalixarene: synthesis, structure, and its supramolecular grid assemblies directed by guests in the solid state.
Zhang, Chun; Wang, Zhen; Song, Song; Meng, Xianggao; Zheng, Yan-Song; Yang, Xiang-Liang; Xu, Hui-Bi; The Journal of organic chemistry 79 (2014) 2729–2732; doi:10.1021/jo402884a

data_4029188
_publ_section_title
;
 Tetraphenylethylene-based expanded oxacalixarene: synthesis, structure,
 and its supramolecular grid assemblies directed by guests in the solid
 state.
;
_journal_issue                   6
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              2729
_journal_page_last               2732
_journal_paper_doi               10.1021/jo402884a
_journal_volume                  79
_journal_year                    2014
_chemical_formula_sum            'C66 H46 N4 O4'
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_atom_sites_solution_secondary   difmap
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_cell_angle_gamma                115.203(3)
_cell_formula_units_Z            2
_cell_length_a                   12.024(3)
_cell_length_b                   12.744(3)
_cell_length_c                   18.613(5)
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_cell_measurement_theta_min      2.44
_cell_volume                     2493.1(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
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_diffrn_reflns_limit_l_min       -22
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_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.9960
_exptl_absorpt_correction_T_min  0.9921
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0692P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1611
_reflns_number_gt                5194
_reflns_number_total             9747
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo402884a_si_002.cif
_cod_data_source_block           e:\131101f\work\mo_131101f_0m
_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/current/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4029188