5-Phenylindazole
Hager, O.; Foces-Foces, C.; Jagerovic, N.; Elguero, J.; Trofimenko, S.; Acta Crystallographica Section C 52 (1996) 2894–2896; doi:10.1107/S0108270196007068

data_2005584
_publ_contact_author
;
     C. Foces-Foces
     Instituto de Quimica-Fisica Rocasolano, CSIC
     Dpto. de Cristalografia
     Serrano, 119
     E-28006 Madrid
     Spain
;
_publ_section_title
;
 5-Phenylindazole
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2894
_journal_page_last               2896
_journal_paper_doi               10.1107/S0108270196007068
_journal_volume                  52
_journal_year                    1996
_chemical_formula_analytical     'C13 H10 N2'
_chemical_formula_moiety         'C13 H10 N2'
_chemical_formula_sum            'C13 H10 N2'
_chemical_formula_weight         194.23
_chemical_name_systematic        5-Phenylindazole
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   5.9740(4)
_cell_length_b                   8.2261(7)
_cell_length_c                   40.685(4)
_cell_measurement_reflns_used    58
_cell_measurement_temperature    293
_cell_measurement_theta_max      45
_cell_measurement_theta_min      2
_cell_volume                     1999.4(3)
_computing_cell_refinement       'LSUCRE (Appleman, 1983)'
_computing_data_collection       'Seifert XRD3000-S diffractometer'
_computing_data_reduction
'Xtal3.2 DIFDAT SORTREF ADDREF (Hall, Flack & Stewart, 1994)'
_computing_molecular_graphics    Xtal3.2
_computing_publication_material  Xtal3.2_BONDLA_CIFIO
_computing_structure_refinement  Xtal3.2_CRYLSQ
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Seifert XRD3000-S diffractometer'
_diffrn_measurement_method       '\w/2\q scans in bisecting geometry'
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  .001
_diffrn_reflns_av_sigmaI/netI    .015
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1931
_diffrn_reflns_reduction_process equatorial_monochr_Lp
_diffrn_reflns_theta_max         64.89
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  '100 min'
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.609
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         .32
_refine_diff_density_min         -.23
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       96(10)
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   .456
_refine_ls_goodness_of_fit_obs   .424
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     177
_refine_ls_number_reflns         1122
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .065
_refine_ls_R_factor_obs          .038
_refine_ls_shift/esd_max         .013
_refine_ls_shift/esd_mean        .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .057
_refine_ls_wR_factor_obs         .044
_reflns_number_observed          1122
_reflns_number_total             1550
_reflns_observed_criterion       refl_observed_if_I____>_2_sigma(I___)
_cod_data_source_file            bm1080.cif
_cod_data_source_block           PHINDA
_cod_database_code               2005584