Azoles. 38. Struktur der Molekularverbindung von 3,5-Dinitroindazol, 5-Nitro-3-piperazinoindazol und Methanol
Gzella, A.; Wrzeciono, U.; Acta Crystallographica Section C 51 (1995) 963–967; doi:10.1107/S0108270194008954

data_2003507
_publ_section_title
;
 Azoles. 38. Struktur der Molekularverbindung von 3,5-Dinitroindazol,
 5-Nitro-3-piperazinoindazol und Methanol
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              963
_journal_page_last               967
_journal_paper_doi               10.1107/S0108270194008954
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'Synthese, Kristallisation aus CH~3~OH'
_chemical_formula_sum            'C19 H21 N9 O7'
_chemical_formula_weight         487.43
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_type_scat_source           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                90
_cell_angle_beta                 101.53(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.197(7)
_cell_length_b                   10.623(1)
_cell_length_c                   20.080(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      12
_cell_volume                     2131.2(15)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2429
_diffrn_reflns_theta_max         75
_diffrn_standards_decay_%        <6
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.907
_exptl_absorpt_correction_T_max  0.9828
_exptl_absorpt_correction_T_min  0.5111
_exptl_absorpt_correction_type   Experimentell
_exptl_crystal_colour            dunkelgelb
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_description       tafeln
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.36
_refine_ls_extinction_coef       '\c = 0.0055(11)'
_refine_ls_extinction_method     "F~c~' = F~c~(1 - 0.0001\cF~c~^2^/sin \q)"
_refine_ls_goodness_of_fit_obs   1.8529
_refine_ls_hydrogen_treatment    'noref (4 H Atome vernachl\"assigt)'
_refine_ls_number_parameters     315
_refine_ls_number_reflns         1583
_refine_ls_R_factor_obs          0.0889
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~)+0.001F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0947
_reflns_number_observed          1583
_reflns_number_total             1863
_reflns_observed_criterion       F>=2\s(F)
_cod_data_source_file            sh1092.cif
_cod_data_source_block           sh1092a
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-27

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~)+0.001F~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^(F~o~)+0.001F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2131.2(9)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2003507