Struktur der Molekularverbindung von 3,5-Dinitroindazol und Piperidin. 39. Azole
Gzella, A.; Wrzeciono, U.; Acta Crystallographica Section C 51 (1995) 484–487; doi:10.1107/S0108270194008930

data_2003298
_publ_section_title
;
 Struktur der Molekularverbindung von 3,5-Dinitroindazol und Piperidin.
 39. Azole
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              484
_journal_page_last               487
_journal_paper_doi               10.1107/S0108270194008930
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        ' Kristallisation (Propanol/Hexan)'
_chemical_formula_moiety         '2C7 H3 N4 O4 , 2C5 H12 N1'
_chemical_formula_sum            'C24 H30 N10 O8'
_chemical_formula_weight         586.56
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_type_scat_source           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.076(2)
_cell_length_b                   6.831(2)
_cell_length_c                   20.113(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      25
_cell_measurement_theta_min      12
_cell_volume                     2758.3(9)
_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  'nicht verf\"ugbar'
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3275
_diffrn_reflns_theta_max         75
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.820
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            gelb
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_description       Nadeln
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.17
_refine_ls_extinction_coef       '\c = 0.00269'
_refine_ls_extinction_method     "F~c~' = F~c~(1-0.0001\cF~c~^2^/sin\q)"
_refine_ls_goodness_of_fit_obs   2.8675
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     500
_refine_ls_number_reflns         2560
_refine_ls_R_factor_obs          0.035
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.034
_reflns_number_observed          2560
_reflns_number_total             2784
_reflns_observed_criterion       I>1.96\s(I)
_cod_data_source_file            sh1093.cif
_cod_data_source_block           sh1093a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2003298