Triptycene-based organic molecules of intrinsic microporosity.
Taylor, Rupert G D; Carta, Mariolino; Bezzu, C Grazia; Walker, Jonathan; Msayib, Kadhum J; Kariuki, Benson M; McKeown, Neil B; Organic letters 16 (2014) 1848–1851; doi:10.1021/ol500591q

data_1514194
_publ_section_title
;
 Triptycene-based organic molecules of intrinsic microporosity.
;
_journal_issue                   7
_journal_name_full               'Organic letters'
_journal_page_first              1848
_journal_page_last               1851
_journal_paper_doi               10.1021/ol500591q
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C158 H160 N2 O8, 5.5(C H Cl3)'
_chemical_formula_sum            'C163.5 H165.5 Cl16.5 N2 O8'
_chemical_formula_weight         2871.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-02-24 # Formatted by publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 110.8400(10)
_cell_angle_gamma                90
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_cell_length_c                   30.52(4)
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_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      18.794
_cell_measurement_theta_min      0.953
_cell_volume                     16165(4)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.451
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0788
_diffrn_reflns_av_unetI/netI     0.0783
_diffrn_reflns_Laue_measured_fraction_full 0.451
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            48128
_diffrn_reflns_point_group_measured_fraction_full 0.451
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         18.794
_diffrn_reflns_theta_min         0.953
_diffrn_source                   Synchrotron
_exptl_absorpt_coefficient_mu    0.268
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_description       block
_exptl_crystal_F_000             6020
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.493
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1545
_refine_ls_number_reflns         13208
_refine_ls_number_restraints     83
_refine_ls_restrained_S_all      1.497
_refine_ls_R_factor_all          0.1762
_refine_ls_R_factor_gt           0.1411
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3904
_refine_ls_wR_factor_ref         0.4248
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8444
_reflns_number_total             13208
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol500591q_si_002.cif
_cod_data_source_block           rt405c2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multiscan' changed to
'multi-scan' according to
/usr/data/users/saulius/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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for
 ./tmp-cod-update-bibliographies-8800/cifs/1514194.cif.
;
_cod_original_cell_volume        16165(36)
_cod_original_formula_sum        'C163.50 H165.50 Cl16.50 N2 O8'
_cod_database_code               1514194
_shelx_estimated_absorpt_t_min   0.974
_shelx_estimated_absorpt_t_max   0.974
_shelxl_version_number           2013-4
_shelx_res_checksum              41122
_shelx_hkl_checksum              63896
_shelx_fab_checksum              28059