3,6-Di-2-pyridyl-4-{[(2-pyridyl)carbonyldiazenyl](2-pyridyl)methyl}-1<i>H</i>-1,2,4,5-tetrazine: the proton-assisted hydrolysis product of 3,6-di-2-pyridyl-1,2,4,5-tetrazine (dptz)
Li-Ya Wang; Chun-Xia Du; Yu-Qin Fu; Acta Crystallographica Section E 57 (2001) o1237–o1239; doi:10.1107/S1600536801020049

data_2200651
_publ_section_title
;3,6-Di-2-pyridyl-4-{[(2-pyridyl)carbonyldiazenyl](2-pyridyl)methyl}-1<i>H</i>-1,2,4,5-tetrazine:
 the proton-assisted hydrolysis product of 3,6-di-2-pyridyl-1,2,4,5-tetrazine
 (dptz)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1237
_journal_page_last               o1239
_journal_paper_doi               10.1107/S1600536801020049
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C24 H18 N10 O'
_chemical_formula_moiety         'C24 H18 N10 O'
_chemical_formula_sum            'C24 H18 N10 O'
_chemical_formula_weight         462.48
_chemical_name_systematic
;
3,6-di-2-pyridyl-1-H-4-(1,4-di-2-pyridyl-2,3-diaze-4-carbonyl)-1-yl-
1,2,4,5-tetrazine
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                83.200(11)
_cell_angle_beta                 85.971(12)
_cell_angle_gamma                77.557(11)
_cell_formula_units_Z            2
_cell_length_a                   7.949(5)
_cell_length_b                   11.540(7)
_cell_length_c                   12.118(7)
_cell_measurement_reflns_used    4426
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.35
_cell_volume                     1076.7(11)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 46.08
_diffrn_measured_fraction_theta_max 25.02
_diffrn_measurement_device       'Bruker SMART 1000'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .052
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4478
_diffrn_reflns_theta_full        45.34
_diffrn_reflns_theta_max         25.02
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .096
_exptl_absorpt_correction_T_max  .981
_exptl_absorpt_correction_T_min  .972
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             480
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .20
_refine_diff_density_max         .17
_refine_diff_density_min         -.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .88
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     324
_refine_ls_number_reflns         3752
_refine_ls_R_factor_all          .175
_refine_ls_R_factor_gt           .056
_refine_ls_shift/su_max          .008
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.005P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .086
_reflns_number_gt                2474
_reflns_number_total             3752
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6079.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1076.8(11)
_cod_database_code               2200651
_cod_database_fobs_code          2200651