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_7207246
_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         'C39 H24 Br3 N3, 2(C9 H12)'
_chemical_formula_sum            'C57 H48 Br3 N3'
_chemical_formula_weight         1014.71
_chemical_name_systematic
;
?
;
_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_date             2011-03-07T19:26:25-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                67.429(3)
_cell_angle_beta                 88.114(2)
_cell_angle_gamma                87.127(2)
_cell_formula_units_Z            2
_cell_length_a                   3.86154(9)
_cell_length_b                   22.1115(7)
_cell_length_c                   27.1691(7)
_cell_measurement_reflns_used    17273
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28.2511
_cell_measurement_theta_min      1.5055
_cell_volume                     2139.20(11)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 16.0965
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0176854
_diffrn_orient_matrix_UB_12      0.0030734
_diffrn_orient_matrix_UB_13      0.0250146
_diffrn_orient_matrix_UB_21      -0.0008073
_diffrn_orient_matrix_UB_22      0.0346181
_diffrn_orient_matrix_UB_23      -0.0130389
_diffrn_orient_matrix_UB_31      -0.1830806
_diffrn_orient_matrix_UB_32      0.0009694
_diffrn_orient_matrix_UB_33      -0.001938
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0955
_diffrn_reflns_av_unetI/netI     0.0674
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            99271
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    2.874
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.52964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.446
_exptl_crystal_size_mid          0.1475
_exptl_crystal_size_min          0.0172
_platon_squeeze_details
;
;
_refine_diff_density_max         1.012
_refine_diff_density_min         -1.385
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         9845
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.1685
_refine_ls_R_factor_gt           0.1229
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1781P)^2^+11.5416P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3324
_refine_ls_wR_factor_ref         0.3607
_reflns_number_gt                6850
_reflns_number_total             9845
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2ce06034e.txt
_cod_data_source_block           10hu011
_cod_original_cell_volume        2139.20(10)
_cod_database_code               7207246