(1<i>S</i>,6<i>S</i>)-Tetrazolo[1,5-<i>g</i>]-7-aza-<i>trans</i>-himachal-2-ene
Lassaba, Essedyia; Benharref, Ahmed; Giorgi, Michel; Pierrot, Marcel; Acta Crystallographica Section C 53 (1997) 1139–1141; doi:10.1107/S010827019700365X

data_2006374
_publ_contact_author
;
     M. Pierrot
     Laboratoire de Cristallochimie
     Facult\'e des Sciences  et Techniques de Saint J\'er\^ome
     Avenue Escadrille Normandie Niemen
     13397 Marseille Cedex 20
     France
;
_publ_section_title
(1<i>S</i>,6<i>S</i>)-Tetrazolo[1,5-<i>g</i>]-7-aza-<i>trans</i>-himachal-2-ene
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1139
_journal_page_last               1141
_journal_paper_doi               10.1107/S010827019700365X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C14 H22 N4'
_chemical_formula_weight         246.36
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_type_scat_source           IntTabIV
_audit_creation_method           from_MolEN_master_file_using_cif_in
_cell_angle_alpha                90.0(2)
_cell_angle_beta                 90.0(3)
_cell_angle_gamma                90.0(3)
_cell_formula_units_Z            4
_cell_length_a                   9.5820(10)
_cell_length_b                   10.495(2)
_cell_length_c                   13.498(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      16
_cell_measurement_theta_min      11
_cell_volume                     1357.4(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'SDP (Frenz, 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'CIF VAX in MolEN (Fair, 1990)'
_computing_structure_refinement  SDP
_computing_structure_solution    'MULTAN80 (Main et al., 1980)'
_diffrn_ambient_temperature      294
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.067
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1631
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.46
_diffrn_standards_decay_%        0.8
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.21
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Cube
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.14
_refine_diff_density_min         -0.13
_refine_ls_abs_structure_details
;
indeterminate
;
_refine_ls_extinction_coef       0.25E-5
_refine_ls_extinction_method     isotropic_(Zachariasen,_1963)
_refine_ls_goodness_of_fit_obs   1.829
_refine_ls_hydrogen_treatment    'H atoms fixed'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         1259
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.056
_refine_ls_R_factor_obs          .048
_refine_ls_shift/esd_max         0.019
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0036Fo^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .068
_reflns_number_observed          1259
_reflns_number_total             1454
_reflns_observed_criterion       >2.5\s(I)
_cod_data_source_file            cf1161.cif
_cod_data_source_block           HIMACHALENE
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-18

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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 '4Fo^2^/[\s^2^(Fo^2^) +
0.0036Fo^4^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0036Fo^4^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1357.5(7)
_cod_database_code               2006374
_cod_database_fobs_code          2006374