<i>N,N</i>'-Bis(6-<i>tert</i>-butoxycarbonylamino-2-pyridyl)terephthalamide dimethyl sulfoxide disolvate
Ohba, Shigeru; Miyamoto, Hisakazu; Fujioka, Atsushi; Ikeuchi, Takahiro; Jean-Marie Lehn; Acta Crystallographica Section E 61 (2005) o182–o184; doi:10.1107/S1600536804033367

data_2204975
_publ_section_title
;
 <i>N,N</i>'-Bis(6-<i>tert</i>-butoxycarbonylamino-2-pyridyl)terephthalamide
 dimethyl sulfoxide disolvate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o182
_journal_page_last               o184
_journal_paper_doi               10.1107/S1600536804033367
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C28 H32 N6 O6, 2C2 H6 O S'
_chemical_formula_moiety         'C28 H32 N6 O6, 2C2 H6 O S'
_chemical_formula_sum            'C32 H44 N6 O8 S2'
_chemical_formula_weight         704.85
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.597(3)
_cell_length_b                   22.522(3)
_cell_length_c                   9.871(2)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    295
_cell_measurement_theta_max      12.9
_cell_measurement_theta_min      10.2
_cell_volume                     3689.8(11)
_computing_cell_refinement
;
WinAFC Diffractometer Control Software
;
_computing_data_collection
;
WinAFC Diffractometer Control Software (Rigaku, 1999)
;
_computing_data_reduction
;
TEXSAN (Molecular Structure Corporation, 2001)
;
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 1997)
;
_computing_structure_solution
;
SIR92 (Altomare et al., 1994)
;
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5747
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        7.4
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.199
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.23
_refine_ls_abs_structure_details '(Flack, 1983), 291 Friedel pairs'
_refine_ls_abs_structure_Flack   0.2(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.95
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     433
_refine_ls_number_reflns         4775
_refine_ls_R_factor_gt           0.061
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0925P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.207
_reflns_number_gt                1742
_reflns_number_total             4775
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk6202.cif
_cod_data_source_block           I
_cod_database_code               2204975
_cod_database_fobs_code          2204975