Conformational preferences in 2-nitrophenylthiolates: interplay between intra- and intermolecular forces; structures of (<i>E</i>)-1-(4-methyl-2-nitrobenzenethiolato)-2-phenylethene, <i>S</i>-(2-nitrophenyl)benzenecarbothiolate and 1-(2-nitrophenylthio)-2,5-pyrrolidinedione
Low, John N.; Storey, Emily J.; McCarron, Mary; Wardell, James L.; Ferguson, George; Glidewell, Christopher; Acta Crystallographica Section B 56 (2000) 58–67; doi:10.1107/S0108768199009702

data_2101985
_publ_section_title
;
 Conformational preferences in 2-nitrophenylthiolates: interplay
 between intra- and intermolecular forces; structures of
 (<i>E</i>)-1-(4-methyl-2-nitrobenzenethiolato)-2-phenylethene,
 <i>S</i>-(2-nitrophenyl)benzenecarbothiolate and
 1-(2-nitrophenylthio)-2,5-pyrrolidinedione
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              58
_journal_page_last               67
_journal_paper_doi               10.1107/S0108768199009702
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C13 H9 N O3 S'
_chemical_formula_sum            'C13 H9 N O3 S'
_chemical_formula_weight         259.27
_chemical_name_systematic
;
S-(2-Nitrophenyl)benzenecarbothiolate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.043(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.51(5)
_cell_length_b                   21.16(5)
_cell_length_c                   7.66(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      16.89
_cell_measurement_theta_min      9.64
_cell_volume                     1216(12)
_computing_cell_refinement
'SET4 & CELDIM in CAD-4-PC Software (Enraf-Nonius, 1992)'
_computing_data_collection       'CAD-4-PC Software (Enraf-Nonius, 1992)'
_computing_data_reduction        'DATRD2 in NRCVAX96 (Gabe et al., 1989)'
_computing_molecular_graphics
'NRCVAX96, ORTEP (Johnson, 1976), PLATON (Spek, 1998)'
_computing_publication_material
'NRCVAX96, SHELXL97  and WordPerfect macro PREP8 (Ferguson, 1998)'
_computing_structure_refinement  'NRCVAX96 and SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      294.0(10)
_diffrn_measured_fraction_theta_full .991
_diffrn_measured_fraction_theta_max .991
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .009
_diffrn_reflns_av_sigmaI/netI    .0335
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2418
_diffrn_reflns_theta_full        25.60
_diffrn_reflns_theta_max         25.60
_diffrn_reflns_theta_min         2.66
_diffrn_standards_decay_%        'no decay, variation 1.0'
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .265
_exptl_absorpt_correction_T_max  .9571
_exptl_absorpt_correction_T_min  .8876
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'ABSO in NRCVAX (Gabe et al., 1989)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          .42
_exptl_crystal_size_mid          .24
_exptl_crystal_size_min          .24
_refine_diff_density_max         .301
_refine_diff_density_min         -.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .917
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2251
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .917
_refine_ls_R_factor_all          .0849
_refine_ls_R_factor_gt           .0441
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1522
_reflns_number_gt                1348
_reflns_number_total             2251
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            na0092.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
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:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2101985