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_7230107
_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 2-methanol into heaxafluoro-2-propanol solution'
_chemical_formula_moiety         'C49 H44 N8 O8, 0.5 (C H4 O)'
_chemical_formula_sum            'C49.5 H46 N8 O8.5'
_chemical_formula_weight         888.94
_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]hemimethanol solvate'
_chemical_properties_physical    'Decays dur to solvent loss'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-12-18 deposited with the CCDC.
2018-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                65.194(3)
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_cell_angle_gamma                73.765(3)
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_cell_length_b                   20.326(2)
_cell_length_c                   23.303(3)
_cell_measurement_reflns_used    9175
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.16
_cell_measurement_theta_min      2.37
_cell_volume                     5964.6(12)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0834
_diffrn_reflns_av_unetI/netI     0.0699
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            88019
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        22.722
_diffrn_reflns_theta_max         22.722
_diffrn_reflns_theta_min         2.087
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.990
_exptl_crystal_description       block
_exptl_crystal_F_000             1868
_exptl_crystal_recrystallization_method
'Vapour diffison of methanol into heaxafluoro-2-propanol solution'
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.40
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         16010
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_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_gt           0.0727
_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^)+(0.0906P)^2^+6.9309P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1813
_refine_ls_wR_factor_ref         0.2044
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10446
_reflns_number_total             16010
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00078f2.cif
_cod_data_source_block           (II)
_cod_depositor_comments
'Adding full bibliography for 7230106--7230107.cif.'
_cod_original_cell_volume        5964.7(12)
_cod_database_code               7230107
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              8818
_shelx_fab_checksum              90192