Engineering Hydrogen-Bonded Molecular Crystals Built from 1,3,5-Substituted Derivatives of Benzene: 6,6',6''-(1,3,5-Phenylene)tris-1,3,5-triazine-2,4-diamines
Fatima Helzy; Thierry Maris; James D. Wuest; Cryst. Growth & Design 8 (2008) 1547–1553; doi:10.1021/cg700798z

data_4500040
_publ_section_title
;
 Engineering Hydrogen-Bonded Molecular Crystals Built from
 1,3,5-Substituted Derivatives of Benzene:
 6,6',6''-(1,3,5-Phenylene)tris-1,3,5-triazine-2,4-diamines
;
_journal_name_full               'Cryst. Growth & Design'
_journal_page_first              1547
_journal_page_last               1553
_journal_paper_doi               10.1021/cg700798z
_journal_volume                  8
_journal_year                    2008
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C18 H21 N15, 2(H2 O)'
_chemical_formula_sum            'C18 H25 N15 O2'
_chemical_formula_weight         483.53
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                79.084(4)
_cell_angle_beta                 86.515(4)
_cell_angle_gamma                69.273(3)
_cell_formula_units_Z            2
_cell_length_a                   10.8239(5)
_cell_length_b                   12.0117(7)
_cell_length_c                   15.8500(9)
_cell_measurement_reflns_used    12254
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      72.97
_cell_measurement_theta_min      2.84
_cell_volume                     1892.42(18)
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'UdMX (local program)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker Smart 2000'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray Sealed Tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_av_sigmaI/netI    0.0737
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19111
_diffrn_reflns_theta_full        73.08
_diffrn_reflns_theta_max         73.08
_diffrn_reflns_theta_min         2.84
_diffrn_standards_decay_%        0.04
_diffrn_standards_number         17
_exptl_absorpt_coefficient_mu    0.511
_exptl_absorpt_correction_T_max  0.8510
_exptl_absorpt_correction_T_min  0.7990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick,1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    0.849
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         7419
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0766
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1498P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2099
_refine_ls_wR_factor_ref         0.2256
_reflns_number_gt                5984
_reflns_number_total             7419
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            deposit.cif
_cod_data_source_block           jiw498
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4500040