Precise Elucidations on Stacking Manners of Hydrogen-Bonded Two-Dimensional Organic Frameworks Composed of X-Shaped π-Conjugated Systems
Hisaki, Ichiro; Affendy, Emilya N. Q.; Tohnai, Norimitsu; CrystEngComm  (2017) –; doi:10.1039/C7CE00183E

data_7227667
_publ_section_title
;
 Precise Elucidations on Stacking Manners of Hydrogen-Bonded
 Two-Dimensional Organic Frameworks Composed of X-Shaped \p-Conjugated
 Systems
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00183E
_journal_year                    2017
_chemical_formula_moiety         'C34 H20 O8 S4, 4(C6 H4 Cl2)'
_chemical_formula_sum            'C58 H36 Cl8 O8 S4'
_chemical_formula_weight         1272.71
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2017-02-07 deposited with the CCDC.
2017-02-09 downloaded from the CCDC.
;
_cell_angle_alpha                76.430(3)
_cell_angle_beta                 87.497(2)
_cell_angle_gamma                74.082(3)
_cell_formula_units_Z            2
_cell_length_a                   10.0210(3)
_cell_length_b                   16.1986(5)
_cell_length_c                   18.3286(5)
_cell_measurement_reflns_used    11482
_cell_measurement_temperature    93
_cell_measurement_theta_max      32.23
_cell_measurement_theta_min      1.74
_cell_volume                     2780.58(15)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXD Version 2013/2 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93
_diffrn_measured_fraction_theta_full 0.899
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'SPring-8, BL38B1, CCD(MX225HE Rayonix)'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80000
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.899
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17343
_diffrn_reflns_point_group_measured_fraction_full 0.899
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        28.685
_diffrn_reflns_theta_max         28.700
_diffrn_reflns_theta_min         1.744
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             898.00
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DMF, o-dichlorobenzene'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.09
_refine_diff_density_min         -0.68
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     707
_refine_ls_number_reflns         9053
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1174P)^2^+3.9235P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1623
_refine_ls_wR_factor_ref         0.1724
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8137
_reflns_number_total             9053
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c7ce00183e2.cif
_cod_data_source_block           X-TTF-1_oDCB
_cod_database_code               7227667
_shelx_res_checksum              34745