Bis(<i>N</i>,<i>N</i>-dimethylthiocarbamoylthio)acetic acid
Muniandy, Suresh; Low, Kum Sang; Naumov, Pance; Shanmuga Sundara Raj, S.; Fun, Hoong-Kun; Razak, Ibrahim Abdul; Ng, Seik Weng; Acta Crystallographica Section C 56 (2000) e113–e114; doi:10.1107/S0108270100002511

data_2010763
_publ_section_title
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 Bis(<i>N</i>,<i>N</i>-dimethylthiocarbamoylthio)acetic acid
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e113
_journal_page_last               e114
_journal_paper_doi               10.1107/S0108270100002511
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C8 H14 N2 O2 S4'
_chemical_formula_sum            'C8 H14 N2 O2 S4'
_chemical_formula_weight         298.45
_chemical_name_systematic
;
 Bis(N,N-dimethylthiocarbamoylthio)acetic acid
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.809(2)
_cell_angle_beta                 96.9910(10)
_cell_angle_gamma                92.244(2)
_cell_formula_units_Z            2
_cell_length_a                   7.32750(10)
_cell_length_b                   7.6321(2)
_cell_length_c                   12.6379(4)
_cell_measurement_reflns_used    3176
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.80
_cell_volume                     696.96(3)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .968
_diffrn_measured_fraction_theta_max .968
_diffrn_measurement_device_type  'Siemens CCD area-detector'
_diffrn_measurement_method       w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0374
_diffrn_reflns_av_sigmaI/netI    .0707
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5032
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    .669
_exptl_absorpt_correction_T_max  .900
_exptl_absorpt_correction_T_min  .785
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'Faint tan'
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             312
_exptl_crystal_size_max          .38
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .16
_refine_diff_density_max         .381
_refine_diff_density_min         -.392
_refine_ls_extinction_coef       .030(5)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   .946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         3349
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .946
_refine_ls_R_factor_all          .073
_refine_ls_R_factor_gt           .053
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0705P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .139
_reflns_number_gt                2292
_reflns_number_total             3349
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            qb0182.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               2010763