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_7207247
_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         '0.72(C8 H10), C39 H24 Br3 N3'
_chemical_formula_sum            'C44.77 H31.21 Br3 N3'
_chemical_formula_weight         850.85
_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                 103.6149(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   39.9115(7)
_cell_length_b                   3.86753(7)
_cell_length_c                   46.7250(7)
_cell_measurement_reflns_used    23023
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.1681
_cell_measurement_theta_min      1.496
_cell_volume                     7009.8(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.10 (release 06-04-2011 CrysAlis171 .NET)
(compiled Apr 6 2011,09:17:13)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.10 (release 06-04-2011 CrysAlis171 .NET)
(compiled Apr 6 2011,09:17:13)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.10 (release 06-04-2011 CrysAlis171 .NET)
(compiled Apr 6 2011,09:17:13)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0965
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_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  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            54702
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    3.491
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.77446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.10 (release 06-04-2011 CrysAlis171 .NET)
(compiled Apr 6 2011,09:17:13)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3406.3
_exptl_crystal_size_max          0.4557
_exptl_crystal_size_mid          0.2339
_exptl_crystal_size_min          0.0656
_refine_diff_density_max         1.274
_refine_diff_density_min         -2.114
_refine_diff_density_rms         0.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         7995
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0805
_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^)+(0.1718P)^2^+77.6010P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2533
_refine_ls_wR_factor_ref         0.2623
_reflns_number_gt                6956
_reflns_number_total             7995
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2ce06034e.txt
_cod_data_source_block           11hu008c2
_cod_original_cell_volume        7009.7(2)
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7207247