Modular Construction of Porous Hydrogen-Bonded Molecular Materials from Melams
Khadivjam, Tinasadat; Che-Quang, Huy; Maris, Thierry; Ajoyan, Zvart; Howarth, Ashlee J.; Wuest, James D.; Chemistry-A European Journal 26 (2020) 7026–7040; doi:10.1002/chem.202000186

data_1559898
_publ_section_title
;
 Modular Construction of Porous Hydrogen-Bonded Molecular Materials from
 Melams
;
_journal_issue                   31
_journal_name_full               'Chemistry-A European Journal'
_journal_page_first              7026
_journal_page_last               7040
_journal_paper_doi               10.1002/chem.202000186
_journal_volume                  26
_journal_year                    2020
_chemical_formula_moiety         '2(C18 H20 N22), C4 H12 O2 S2, 9(H2 O)'
_chemical_formula_sum            'C40 H70 N44 O11 S2'
_chemical_formula_weight         1407.52
_chemical_name_systematic
;
N2,N2'-(1,2-phenylene)bis[N2-(4,6-diamino-1,3,5-triazin-2-yl)
-1,3,5-triazine-2,4,6-triamine] dimethyl sulfoxide solvate hydrate

;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-06-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 112.824(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.072(4)
_cell_length_b                   13.115(2)
_cell_length_c                   20.790(3)
_cell_measurement_reflns_used    9789
_cell_measurement_temperature    150
_cell_measurement_theta_max      67.856
_cell_measurement_theta_min      4.114
_cell_volume                     6300.9(17)
_computing_cell_refinement
;
SAINT (2006) V7.34A; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_collection
;
APEX 2 (2006) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction
;
SAINT (2006) V7.34A; Integration Software for Single Crystal Data. 
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD Area detector'
_diffrn_detector_area_resol_mean 8.3
_diffrn_detector_type            'Bruker Pt135'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'microstar diffractometer'
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       '\w and \p scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Helios Mirror Optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            43823
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.142
_diffrn_reflns_theta_min         3.875
_diffrn_source                   'Rotating Anode'
_diffrn_source_target            Cu
_diffrn_source_type              'Microstar Rotating Anode'
_exptl_absorpt_coefficient_mu    1.558
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1293 before and 0.0702 after correction.
The Ratio of minimum to maximum transmission is 0.7585.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_description       plate
_exptl_crystal_F_000             2952
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.186
_refine_diff_density_min         -0.908
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         5686
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.236
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0637
_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^)+(0.0928P)^2^+19.0840P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1772
_refine_ls_wR_factor_ref         0.1779
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5531
_reflns_number_total             5686
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            melam_6-6_dmso_4_5_h2o_jw1427.cif
_cod_data_source_block           jw1427
_cod_original_cell_volume        6300.7(18)
_cod_database_code               1559898