<i>N</i>-Chloro(methyl)arsino-<i>N</i>,<i>N</i>'-dimethyl-<i>N</i>'-(<i>p</i>-tolylthio)urea
Jones, P. G.; Fischer, A. K.; Müller, C.; Pinchuk, V. A.; Schmutzler, R.; Acta Crystallographica Section C 52 (1996) 2750–2752; doi:10.1107/S0108270196008359

data_2005659
_publ_section_title
<i>N</i>-Chloro(methyl)arsino-<i>N</i>,<i>N</i>'-dimethyl-<i>N</i>'-(<i>p</i>-tolylthio)urea
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2750
_journal_page_last               2752
_journal_paper_doi               10.1107/S0108270196008359
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C11 H16 As Cl N2 O S'
_chemical_formula_weight         334.69
_chemical_name_systematic
;
 N,N'-dimethyl-N-(p-tolylthio)-N'-[chloro(methyl)arsino]urea
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.
_cell_angle_beta                 104.74(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   17.784(5)
_cell_length_b                   18.326(4)
_cell_length_c                   9.055(3)
_cell_measurement_reflns_used    58
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      10
_cell_volume                     2854.0(14)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe, 1992a)'
_computing_data_reduction        'REDU4 (Stoe, 1992b)'
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measurement_device       'Stoe STADI-4'
_diffrn_measurement_method       \w/\q
_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  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8486
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.702
_exptl_absorpt_correction_T_max  0.68
_exptl_absorpt_correction_T_min  0.32
_exptl_absorpt_correction_type   '\DF (SHELXA; Sheldrick, unpublished)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.046
_refine_ls_goodness_of_fit_obs   1.055
_refine_ls_hydrogen_treatment    'H atoms: rigid methyls, others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         4980
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_restrained_S_obs      1.055
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_obs          0.0344
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0318P)^2^ + 1.8620P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0802
_refine_ls_wR_factor_obs         0.0728
_reflns_number_observed          4097
_reflns_number_total             4980
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1265.cif
_cod_data_source_block           pinup2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (24
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (45 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005659