Thiophene-2-carbaldehyde <i>N</i>-(2,4-Dinitrophenyl)-<i>N</i>-methylhydrazone
Aygün, Muhittin; Işik, Şamil; Öcal, Nüket; Tahir, M.Nawaz; Kaban, Şeniz; Büyükgüngör, Orhan; Acta Crystallographica Section C 54 (1998) 527–529; doi:10.1107/S0108270197015928

data_2007171
_publ_contact_author
;
Muhittin Aygun
Department of Physics
Faculty of Art and Science
Ondokuz Mays University
TR-55139 Kurupelit
Samsun
Turkey
;
_publ_section_title
;
 Thiophene-2-carbaldehyde
 <i>N</i>-(2,4-Dinitrophenyl)-<i>N</i>-methylhydrazone
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              527
_journal_page_last               529
_journal_paper_doi               10.1107/S0108270197015928
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C12 H10 N4 O4 S'
_chemical_formula_weight         306.30
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 93.33(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.108(2)
_cell_length_b                   10.450(2)
_cell_length_c                   15.188(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.93
_cell_measurement_theta_min      11.64
_cell_volume                     2710.7(8)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1993)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_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     0.71070
_diffrn_reflns_av_R_equivalents  0.009
_diffrn_reflns_av_sigmaI/netI    0.0191
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2564
_diffrn_reflns_theta_max         26.58
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        0.628
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.26
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.943
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.18
_refine_ls_extinction_coef       0.00065(11)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.973
_refine_ls_goodness_of_fit_obs   1.013
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         2462
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.973
_refine_ls_restrained_S_obs      1.013
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_obs          .0347
_refine_ls_shift/esd_max         0.005
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0238P)^2^+2.7183P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0771
_refine_ls_wR_factor_obs         .0730
_reflns_number_observed          2075
_reflns_number_total             2462
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fr1057.cif
_cod_data_source_block           nk44
_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 'calc w =
1/[\s^2^(Fo^2^)+(0.0238P)^2^+2.7183P] 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^)+(0.0238P)^2^+2.7183P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2007171