3,5-Bis(2-pyridyl)-4-<i>p</i>-chlorophenyl-4<i>H</i>-1,2,4-triazole
Wang, Zuoxiang; Bai, Zhiping; Yang, Jiaxiang; Okamoto, Ken-ichi; You, Xiaozeng; Acta Crystallographica Section C 54 (1998) 438–439; doi:10.1107/S0108270197014625

data_2007050
_publ_contact_author
;
Dr. Zhiping Bai
Coordination Chemistry Institute &
State Key Laboratory of Coordination Chemistry
Nanjing University
Nanjing 210093
People's Republic of China
;
_publ_section_title
;
 3,5-Bis(2-pyridyl)-4-<i>p</i>-chlorophenyl-4<i>H</i>-1,2,4-triazole
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              438
_journal_page_last               439
_journal_paper_doi               10.1107/S0108270197014625
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C18 H12 Cl N5 '
_chemical_formula_sum            'C18 H12 Cl N5'
_chemical_formula_weight         333.78
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                97.890(10)
_cell_angle_beta                 110.715(9)
_cell_angle_gamma                100.44(2)
_cell_formula_units_Z            2
_cell_length_a                   8.949(2)
_cell_length_b                   11.593(2)
_cell_length_c                   8.6175(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      14.4
_cell_volume                     802.4(3)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control Software'
_computing_data_collection
; Rigaku/AFC Diffractometer Control Software (Molecular Structure Corporation,
1995a)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995b)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1994)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'DIRDIF92 (Beuskens, 1992)'
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC7S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  2.26
_diffrn_reflns_av_sigmaI/netI    0.074
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3910
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        2.43
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.24
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.949
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             334
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.150
_refine_diff_density_min         -0.180
_refine_ls_extinction_coef       0.039(6)
_refine_ls_extinction_method     'Zachariasen (1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   1.282
_refine_ls_hydrogen_treatment    'H atoms included but not refined'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2228
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .0380
_refine_ls_shift/esd_max         0.006
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0515
_reflns_number_observed          2228
_reflns_number_total             3906
_reflns_observed_criterion       >1.5sigma(I)
_cod_data_source_file            ab1519.cif
_cod_data_source_block           bpct
_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^(Fo) +
0.00063|Fo|^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) + 0.00063|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        802.5(3)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C18 H12 Cl N5 '
_cod_database_code               2007050