Synthesis and structural analysis of 2,11-diaza[3.3](3,5)pyridinophaneElectronic supplementary information (ESI) available: 3D coordinates for compounds 1 and 6 and for the three calculated conformers of compound 1 (1BB, 1CB and 1CC). See http://www.rsc.org/suppdata/p2/b2/b200402j/
Satou, Teizi; Shinmyozu, Teruo; Journal of the Chemical Society, Perkin Transactions 2  (2002) 393–; doi:10.1039/b200402j

data_7204354
_publ_section_title
;
 Synthesis and structural analysis of
 2,11-diaza[3.3](3,5)pyridinophaneElectronic supplementary information
 (ESI) available: 3D coordinates for compounds 1 and 6 and for the
 three calculated conformers of compound 1 (1BB, 1CB and 1CC). See
 http://www.rsc.org/suppdata/p2/b2/b200402j/
;
_journal_issue                   3
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              393
_journal_paper_doi               10.1039/b200402j
_journal_year                    2002
_chemical_formula_moiety         'C28 H28 N4 O4 S2 '
_chemical_formula_sum            'C28 H28 N4 O4 S2'
_chemical_formula_weight         548.67
_chemical_melting_point          278.6(8)
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.487(1)
_cell_length_b                   20.6726(8)
_cell_length_c                   6.1558(3)
_cell_measurement_reflns_used    9175
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     2607.1(2)
_computing_cell_refinement       PROCESS
_computing_data_collection       PROCESS
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9768
_diffrn_measured_fraction_theta_max 0.9768
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12704
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.247
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.36
_refine_ls_abs_structure_Flack   0.8(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     344
_refine_ls_number_reflns         3324
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.0193
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1413
_reflns_number_gt                1540
_reflns_number_total             3324
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b200402j.txt
_cod_data_source_block           SATOU2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '277.8 - 279.5' was changed to
'278.6(8)' - the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21 21 21   '
_cod_original_formula_sum        'C28 H28 N4 O4 S2 '
_cod_database_code               7204354