2-D and 3-D porous structures from tetrakis(4-thyminylmethylphenyl)methane
Qi, L.; Gundersen, L.-L.; Görbitz, C. H.; CrystEngComm 20 (2018) 1179–; doi:10.1039/C8CE00078F

data_7230106
_publ_section_title
;
 2-D and 3-D porous structures from
 tetrakis(4-thyminylmethylphenyl)methane
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1179
_journal_paper_doi               10.1039/C8CE00078F
_journal_volume                  20
_journal_year                    2018
_chemical_compound_source
'Vapour diffison of dichloromethane into heaxafluoro-2-propanol solution'
_chemical_formula_moiety         'C49 H44 N8 O8'
_chemical_formula_sum            'C49 H44 N8 O8'
_chemical_formula_weight         872.92
_chemical_name_common            tetrakis(4-thyminylmethylphenyl)methane
_chemical_name_systematic
1,1',1'',1'''-[4,4',4'',4'''-Methanetetrayltetrakis(benzene-4,1-diyl)tetrakis(methylene)]tetrakis[5-methylpyrimidine-2,4(1H,3H)-dione]
_chemical_properties_physical    'Decays due to solvent loss'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2017-12-18 deposited with the CCDC.
2018-02-05 downloaded from the CCDC.
;
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_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Photon 100 CMOS detector, Bruker D8 Venture'
_diffrn_measurement_method
'Sets of exposures each taken over 0.5\% \w rotation'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0697
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_diffrn_reflns_Laue_measured_fraction_full 0.991
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_diffrn_reflns_limit_h_max       15
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_diffrn_reflns_limit_l_min       -34
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_exptl_crystal_F_000             1832
_exptl_crystal_recrystallization_method
'Vapour diffison of 2-propanol into heaxafluoro-2-propanol solution'
_exptl_crystal_size_max          0.65
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_refine_diff_density_min         -0.220
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_gt           0.0796
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0868P)^2^+7.8921P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1997
_refine_ls_wR_factor_ref         0.2275
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6141
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00078f2.cif
_cod_data_source_block           (I)
_cod_depositor_comments
'Adding full bibliography for 7230106--7230107.cif.'
_cod_original_cell_volume        7029.9(14)
_cod_database_code               7230106
_shelx_shelxl_version_number     2014/7
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