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_7204353
_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         'C14 H16 N4 '
_chemical_formula_sum            'C14 H16 N4'
_chemical_formula_weight         240.31
_chemical_melting_point          255.2(13)
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                89
_cell_angle_beta                 89
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1751(4)
_cell_length_b                   12.6839(9)
_cell_length_c                   11.4135(7)
_cell_measurement_reflns_used    6569
_cell_measurement_temperature    93.2
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     1183.13(13)
_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 0.9986
_diffrn_measured_fraction_theta_max 0.9986
_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  0.067
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10318
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.62
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.851
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1421
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.0006
_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         0.1313
_reflns_number_gt                637
_reflns_number_total             1421
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b200402j.txt
_cod_data_source_block           33py
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '254.0 - 256.5' was changed to
'255.2(13)' - the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:
data name '_geom_hbond_site_distance_dh' replaced with
'_geom_hbond_distance_DH' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_hbond_site_distance_ha' replaced with
'_geom_hbond_distance_HA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_hbond_site_distance_da' replaced with
'_geom_hbond_distance_DA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 5005 2017-03-03 11:38:54Z antanas 
;
_cod_original_cell_volume        1183.5(2)
_cod_original_sg_symbol_H-M      Pnma
_cod_original_formula_sum        'C14 H16 N4 '
_cod_database_code               7204353