2-(5-Chloro-2-nitrophenylthio)nicotinoyl Chloride
Garcia, J. Gabriel; Haydar, Simon H.; Krapcho, A. Paul; Liu, Yen-Hsiang; Fronczek, Frank R.; Acta Crystallographica Section C 54 (1998) 146–148; doi:10.1107/S0108270197012870

data_2006902
_publ_section_title
;
 2-(5-Chloro-2-nitrophenylthio)nicotinoyl Chloride
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              146
_journal_page_last               148
_journal_paper_doi               10.1107/S0108270197012870
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C12 H6 Cl2 N2 O3 S'
_chemical_formula_weight         329.16
_chemical_name_systematic
;
2-(5-Chloro-2-nitrophenyl)thionicotinoyl Chloride
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 95.361(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8721(7)
_cell_length_b                   15.406(2)
_cell_length_c                   7.1392(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      29
_cell_measurement_theta_min      12
_cell_volume                     1300.1(2)
_computing_cell_refinement       CAD4_Software
_computing_data_collection       CAD4_Software_(Enraf-Nonius,_1977)
_computing_data_reduction        PROCESS_MolEN_(Fair,_1990)
_computing_molecular_graphics    ORTEPII_(Johnson,_1976)
_computing_publication_material  CIF_IN_MolEN
_computing_structure_refinement  LSFM_MolEN_(Fair,_1990)
_computing_structure_solution    Direct_methods_MULTAN80_(Main_et_al.,_1980)
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2995
_diffrn_reflns_theta_max         74.92
_diffrn_standards_decay_%        -1.6
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.2
_exptl_absorpt_correction_T_max  0.22
_exptl_absorpt_correction_T_min  0.11
_exptl_absorpt_correction_type   \y_scans_(North,_Phillips_&_Mathews,_1968)
_exptl_crystal_colour            pale_yellow
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_description       irregular_fragment
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.47
_refine_ls_abs_structure_details
;
?
;
_refine_ls_extinction_coef       5.6E-6(3)
_refine_ls_extinction_method     isotropic_(Zachariasen,_1963)
_refine_ls_goodness_of_fit_obs   1.62
_refine_ls_hydrogen_treatment    H_atoms_refined_isotropically
_refine_ls_number_parameters     206
_refine_ls_number_reflns         2566
_refine_ls_R_factor_obs          .047
_refine_ls_shift/esd_max         0.004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.002Fo^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .061
_reflns_number_observed          2566
_reflns_number_total             2675
_reflns_observed_criterion       >1.0\s(I)
_cod_data_source_file            bk1348.cif
_cod_data_source_block           Gabriel81
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/[\s^2^(Fo^2^) +
0.002Fo^4^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.002Fo^4^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1300.1(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C12 H6 Cl2 N2 O3 S1'
_cod_database_code               2006902