New symmetrically substituted 1,3,5-triazines as host compounds for channel-type inclusion formation
Berger, Ricarda; Hauser, Jürg; Labat, Gaël; Weber, Edwin; Hulliger, Jürg; CrystEngComm 14 (2012) 768–; doi:10.1039/c2ce06034e

data_7207248
_publ_section_title
;
 New symmetrically substituted 1,3,5-triazines as host compounds for
 channel-type inclusion formation
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              768
_journal_paper_doi               10.1039/c2ce06034e
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         '5.49(C7 H8), C39 H24 Br3 N3'
_chemical_formula_sum            'C43.8 H29.49 Br3 N3'
_chemical_formula_weight         837.54
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.3980(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   39.8459(11)
_cell_length_b                   3.84340(10)
_cell_length_c                   46.6728(18)
_cell_measurement_reflns_used    8056
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.997
_cell_measurement_theta_min      2.304
_cell_volume                     6923.2(4)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 v2010.3-0 (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEXII CCD diffractometer'
_diffrn_measurement_method       rotation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_number            31239
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         28.57
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    3.534
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.7137
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3346
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.130
_refine_diff_density_min         -2.058
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         8626
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0703P)^2^+58.9159P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1421
_refine_ls_wR_factor_ref         0.1567
_reflns_number_gt                6175
_reflns_number_total             8626
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2ce06034e.txt
_cod_data_source_block           10rb002
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_original_formula_sum        'C43.80 H29.49 Br3 N3'
_cod_database_code               7207248