A new conformer of 1,4,7-tris(<i>p</i>-tolylsulfonyl)-1,4,7-triazacyclononane
André, Vânia; Barroso, Sónia; Martins, Ana M.; Duarte, M. Teresa; Acta Crystallographica Section C 63 (2007) o594–o596; doi:10.1107/S010827010703805X

data_2016207
_publ_section_title
;
 A new conformer of
 1,4,7-tris(<i>p</i>-tolylsulfonyl)-1,4,7-triazacyclononane
;
_journal_coeditor_code           HJ3048
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o594
_journal_page_last               o596
_journal_paper_doi               10.1107/S010827010703805X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C27 H33 N3 O6 S3'
_chemical_formula_moiety         'C27 H33 N3 O6 S3'
_chemical_formula_sum            'C27 H33 N3 O6 S3'
_chemical_formula_weight         591.74
_chemical_name_common            TACN-3Ts
_chemical_name_systematic
;
1,4,7-tris(p-tolylsulfonyl)-1,4,7-triazacyclononane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 95.04(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.877(4)
_cell_length_b                   14.939(3)
_cell_length_c                   32.128(5)
_cell_measurement_reflns_used    28113
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.73
_cell_volume                     2810(2)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'ORTEP (reference?) and Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  'enCIFer (Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1243
_diffrn_reflns_av_sigmaI/netI    0.1019
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            27803
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    0.310
_exptl_absorpt_correction_T_max  0.9907
_exptl_absorpt_correction_T_min  0.9578
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.859
_refine_diff_density_min         -0.364
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         5053
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1188
_refine_ls_R_factor_gt           0.0643
_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^)+(0.0561P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1406
_reflns_number_gt                3112
_reflns_number_total             5053
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hj3048.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               2016207
_cod_database_fobs_code          2016207