An Orthorhombic Phase of 3,6-Di(2-pyridyl)-1,4-dihydro-1,2,4,5-tetrazine
Liou, L.-S.; Chen, P.-S.; Sun, C.-H.; Wang, J.-C.; Acta Crystallographica Section C 52 (1996) 1841–1843; doi:10.1107/S0108270195016635

data_2005143
_publ_section_title
;
 An Orthorhombic Phase of
 3,6-Di(2-pyridyl)-1,4-dihydro-1,2,4,5-tetrazine
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1841
_journal_page_last               1843
_journal_paper_doi               10.1107/S0108270195016635
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C12 H10 N6'
_chemical_formula_weight         238.3
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
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_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
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_cell_length_b                   11.0354(9)
_cell_length_c                   13.820(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      14
_cell_measurement_theta_min      10
_cell_volume                     1124.48(16)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0101
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_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
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_diffrn_reflns_limit_l_max       18
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_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        <2
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_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.9277
_exptl_absorpt_correction_T_min  0.8855
_exptl_absorpt_correction_type   'empirical via \y scan (P3; Siemens, 1991)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
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_refine_diff_density_min         -0.22
_refine_ls_extinction_coef       '\c = 0.0026(5)'
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_refine_ls_goodness_of_fit_obs   0.91
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     204
_refine_ls_number_reflns         1997
_refine_ls_R_factor_obs          0.0313
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0008F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0379
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_cod_data_source_file            kh1014.cif
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_cod_depositor_comments
;
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0008F^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(F) +
0.0008F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1124.5(2)
_cod_database_code               2005143