<i>S</i>-Methyl β-<i>N</i>-[4-(Dimethylamino)benzylidene]dithiocarbazate
Cun-Yuan Zhao; Chun-Ying Duan; Yu-Peng Tian; Xiao-Zeng You; Thomas C. W. Mak; Acta Crystallographica Section C 53 (1997) 1151–1153; doi:10.1107/S0108270197004691

data_2006437
_publ_section_title
;
 <i>S</i>-Methyl
 \b-<i>N</i>-[4-(Dimethylamino)benzylidene]dithiocarbazate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1151
_journal_page_last               1153
_journal_paper_doi               10.1107/S0108270197004691
_journal_volume                  53
_journal_year                    1997
_chemical_formula_structural     NMe2-C6H4-CH=N-N-CSSMe
_chemical_formula_sum            'C11 H15 N3 S2'
_chemical_formula_weight         253.40
_chemical_name_common
S-methyl-(-N-(dimethylaminophenyl)-methylenedithiocarbazate
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 92.36(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.364(2)
_cell_length_b                   12.684(3)
_cell_length_c                   12.224(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      18
_cell_measurement_theta_min      11
_cell_volume                     1295.7(5)
_computing_data_collection       'SHELXTL-Plus (Sheldrick, 1987)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_structure_refinement  SHELXS-86
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measurement_device       'Rigaku AFC7R 4-circle-diffractometer'
_diffrn_measurement_method       'Profile-fitted \w 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  0.0561
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3165
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0.965
_diffrn_standards_interval_time  97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.389
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_description       prism
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.360
_refine_ls_extinction_coef       0.0010(4)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.080
_refine_ls_hydrogen_treatment
'H atoms refined as riding model, with U~iso~ fixed'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         1982
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_obs          .0789
_refine_ls_shift/esd_max         0.083
_refine_ls_shift/esd_mean        0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/\s^2^(Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0803
_refine_ls_wR_factor_obs         .0852
_reflns_number_observed          1982
_reflns_number_total             2970
_reflns_observed_criterion       >6sigma(F)
_cod_data_source_file            ta1150.cif
_cod_data_source_block           l5
_cod_depositor_comments
;
 Changing the space group from '-P 2bc' to '-P 2yn' after consulting the
 original publication. All related space group information was changed
 accordingly.

 Antanas Vaitkus,
 2017-07-04

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/\s^2^(Fo^2^)' 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^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1295.7(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2006437