3-(<i>o</i>-Carboxyphenyl)-1-methyltriazene 1-Oxide
Chitra Samanta; Sailesh C. Saha; Alok Kumar Mukherjee; Acta Crystallographica Section C 53 (1997) 1657–1658; doi:10.1107/S0108270197006537

data_2006683
_publ_section_title
;
 3-(<i>o</i>-Carboxyphenyl)-1-methyltriazene 1-Oxide
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1657
_journal_page_last               1658
_journal_paper_doi               10.1107/S0108270197006537
_journal_volume                  53
_journal_year                    1997
_chemical_formula_analytical     'C8 H9 N3 O3'
_chemical_formula_moiety         'C8 H9 N3 O3'
_chemical_formula_structural     'C8 H9 N3 O3'
_chemical_formula_sum            'C8 H9 N3 O3'
_chemical_formula_weight         195.18
_chemical_melting_point          459
_chemical_name_common
'3-(o-Carboxyphenyl)-1- methyltriazene 1- oxide'
_chemical_name_systematic
;
3-(o-Carboxyphenyl)-1- methyltriazene 1- oxide
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 97.01(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.681(3)
_cell_length_b                   8.3620(10)
_cell_length_c                   16.707(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      8
_cell_volume                     926.4(5)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software'
_computing_molecular_graphics
'ZORTEP (Zsolnai, 1995), NRCVAX (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'MULTAN88 (Debaerdemaeker et al., 1988)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0098
_diffrn_reflns_av_sigmaI/netI    0.0140
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            1527
_diffrn_reflns_theta_max         24.95
_diffrn_reflns_theta_min         2.46
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_description       Prism
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.166
_refine_diff_density_min         -0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.042
_refine_ls_goodness_of_fit_obs   1.123
_refine_ls_hydrogen_treatment    'H-atom positions refined with isotropic U'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_restrained_S_obs      1.123
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_obs          .0390
_refine_ls_shift/esd_max         -0.066
_refine_ls_shift/esd_mean        0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0875P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1127
_refine_ls_wR_factor_obs         .1090
_reflns_number_observed          1158
_reflns_number_total             1401
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ha1193.cif
_cod_data_source_block           oxide
_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:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0875P)^2^] where P=(Fo^2^+2Fc^2^)/3' 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^2^)+(0.0875P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        926.4(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2006683