Two solvent-induced porous hydrogen-bonded organic frameworks: solvent effects on structures and functionalities
Wang, Hailong; Bao, Zongbi; Wu, Hui; Lin, Rui-Biao; Zhou, Wei; Hu, Tong-Liang; Li, Bin; Zhao, John Cong-Gui; Chen, Banglin; Chem. Commun.  (2017) –; doi:10.1039/C7CC06187K

data_7120615
_publ_section_title
;
 Two solvent-induced porous hydrogen-bonded organic frameworks: solvent
 effects on structures and functionalities
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC06187K
_journal_year                    2017
_chemical_formula_moiety         'C38 H32 N20, 4(C2 H6 O S)'
_chemical_formula_sum            'C46 H56 N20 O4 S4'
_chemical_formula_weight         1081.35
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-08-06 deposited with the CCDC.
2017-08-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.358(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   34.2654(9)
_cell_length_b                   22.1261(9)
_cell_length_c                   9.8254(3)
_cell_measurement_reflns_used    4593
_cell_measurement_temperature    100.00(16)
_cell_measurement_theta_max      73.2010
_cell_measurement_theta_min      3.9640
_cell_volume                     7183.2(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.00(16)
_diffrn_detector_area_resol_mean 10.5148
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0679
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14846
_diffrn_reflns_theta_full        62.99
_diffrn_reflns_theta_max         62.99
_diffrn_reflns_theta_min         4.81
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.600
_exptl_absorpt_correction_T_max  0.7099
_exptl_absorpt_correction_T_min  0.6812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;   
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.000
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.212
_refine_diff_density_min         -1.003
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         5758
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0819
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1342P)^2^+8.0094P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2228
_refine_ls_wR_factor_ref         0.2344
_reflns_number_gt                4254
_reflns_number_total             5758
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7cc06187k2.cif
_cod_data_source_block           HOF-10
_cod_original_sg_symbol_Hall     ' -C 2yc  '
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7120615