1-Propargyl-5-<i>p</i>-tolyl-1<i>H</i>-tetrazole and 2-propargyl-5-<i>p</i>-tolyl-1<i>H</i>-tetrazole
Achamlade, S.; El Hallaoui, A.; Hasnaoui, A.; Elachqar, A.; El Hajji, S.; Bellan, J.; Lopez, J.; Pierrot, M.; Acta Crystallographica Section C 55 (1999) IUC9900081–; doi:10.1107/S0108270199099059

data_2008829
_publ_section_title
;
 1-Propargyl-5-<i>p</i>-tolyl-1<i>H</i>-tetrazole and
 2-propargyl-5-<i>p</i>-tolyl-1<i>H</i>-tetrazole
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900081
_journal_paper_doi               10.1107/S0108270199099059
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C11 H10 N4'
_chemical_formula_weight         198.23
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           'Waasmaier & Kirfel (1995)'
_cell_angle_alpha                90.000(10)
_cell_angle_beta                 94.666(3)
_cell_angle_gamma                90.000(10)
_cell_formula_units_Z            8
_cell_length_a                   6.8758(4)
_cell_length_b                   13.7186(7)
_cell_length_c                   22.1870(10)
_cell_measurement_reflns_used    11648
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      1
_cell_volume                     2085.88(19)
_computing_data_collection       'Kappa CCD'
_computing_data_reduction        'maXus (Mackay et al., 1998)'
_computing_molecular_graphics    maXus
_computing_publication_material  maXus
_computing_structure_refinement  maXus
_computing_structure_solution    maXus
_diffrn_measurement_device       'Kappa CCD (Nonius, 1996)'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            4257
_diffrn_reflns_theta_max         26.0
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.26
_exptl_crystal_density_meas      1.25
_exptl_crystal_description       Cube
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.235
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     271
_refine_ls_number_reflns         2986
_refine_ls_R_factor_gt           0.047
_refine_ls_shift/esd_mean        0.0041
_refine_ls_shift/su_max          0.0406
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.03F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.064
_reflns_number_gt                2986
_reflns_number_total             4085
_reflns_observed_criterion       refl_observed_if_I_>_3\s(I)
_cod_data_source_file            qa0140.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 30 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) + 0.03F~o~^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^(Fo) +
0.03F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2085.9(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2008829