2-(4-Chlorophenyl)-2-(<i>N</i>-acetylcarbamoylthio)ethanoic Acid–Acetonitrile (1/1)
Leban, Ivan; Majcen Le Maréchal, Alenka; Robert, Albert; Acta Crystallographica Section C 53 (1997) 1677–1679; doi:10.1107/S0108270197008627

data_2006692
_publ_section_title
;
 2-(4-Chlorophenyl)-2-(<i>N</i>-acetylcarbamoylthio)ethanoic
 Acid--Acetonitrile (1/1)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1677
_journal_page_last               1679
_journal_paper_doi               10.1107/S0108270197008627
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C11 H10 Cl N O4 S, C2 H3 N'
_chemical_formula_sum            'C13 H13 Cl N2 O4 S'
_chemical_formula_weight         328.76
_chemical_name_systematic
;
 2-(4-chlorophenyl)-2-(N-acetylthiocarbamato)-ethanoic acid
 acetonitrile (1:1)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.050(5)
_cell_length_b                   11.300(3)
_cell_length_c                   8.347(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      10
_cell_volume                     3211.6(12)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
;
NRCVAX (Gabe, Le Page, Charland, Lee & White (1989)
;
_computing_molecular_graphics
'ORTEPII (Johnson, 1971) and PLUTON (Spek, 1991)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Enraf Nonius CAD-4 diffractometer'
_diffrn_measurement_method       'variable \q/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5407
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.20
_diffrn_standards_decay_%        13.7
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.383
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_meas      1.35(5)
_exptl_crystal_density_method    flotation
_exptl_crystal_description       plates
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.038
_refine_ls_goodness_of_fit_obs   1.124
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2815
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_restrained_S_obs      1.124
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_obs          .0490
_refine_ls_shift/esd_max         0.067
_refine_ls_shift/esd_mean        0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0402P)^2^+1.6415P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1220
_refine_ls_wR_factor_obs         .0976
_reflns_number_gt                1734
_reflns_number_total             2820
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1220.cif
_cod_data_source_block           v21
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0402P)^2^+1.6415P] 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^)+(0.0402P)^2^+1.6415P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2006692
_cod_database_fobs_code          2006692