Structure of <i>N</i>,<i>N</i>'-dimethylpiperazine-2,3-dithione: space group correction
De Ridder, D. J. A.; Acta Crystallographica Section C 49 (1993) 1975–1976; doi:10.1107/S0108270193005086

data_2001236
_publ_contact_author
;
     Dr. Dirk J.A. De Ridder
     University of Bern
     Laboratory for chemical and mineralogical Crystallography
     Freiestrasse 3
     CH-3012 Bern
     Switzerland
;
_publ_section_title
;
 Structure of <i>N</i>,<i>N</i>'-dimethylpiperazine-2,3-dithione: space
 group correction
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1975
_journal_page_last               1976
_journal_paper_doi               10.1107/S0108270193005086
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C6 H10 N2 S2'
_chemical_formula_sum            'C6 H10 N2 S2'
_chemical_formula_weight         174.29
_chemical_melting_point          .228E-227
_chemical_name_systematic        N,N'-dimethylpiperazine-2,3-dithione
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-A 2ya'
_symmetry_space_group_name_H-M   'A 1 2/a 1'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.00000
_cell_angle_beta                 95.260(10)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   10.6530(10)
_cell_length_b                   7.2936(6)
_cell_length_c                   10.6398(9)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293
_cell_measurement_theta_max      44
_cell_measurement_theta_min      38
_cell_volume                     823.22(12)
_computing_cell_refinement
;
CELCON program comparable to xtal LATCON (Hall, Flack & Stewart, 1992)
;
_computing_data_collection       'Enraf-Nonius CAD4 software'
_computing_data_reduction        xtal_ADDREF,_SORTRF
_computing_molecular_graphics    'PLUTO (Motherwell & Clegg, 1978)'
_computing_publication_material  xtal_BONDLA_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    Heavy_atom_method
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'ENRAF NONIUS CAD4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Copper K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1710
_diffrn_reflns_reduction_process perpendicular_monochr_Lp
_diffrn_reflns_theta_max         69.71
_diffrn_reflns_theta_min         7.37
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  66.67
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    5.20
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_description       'needle shaped crystals'
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         .294
_refine_diff_density_min         -.23
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       g=3.4(5)E-5
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   1.18
_refine_ls_goodness_of_fit_obs   1.167
_refine_ls_hydrogen_treatment    refined
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     67
_refine_ls_number_reflns         714
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .039
_refine_ls_R_factor_obs          .037
_refine_ls_shift/esd_max         .783
_refine_ls_shift/esd_mean        .101
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F) + 0.0035 F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .073
_refine_ls_wR_factor_obs         .07
_reflns_number_observed          731
_reflns_number_total             770
_reflns_observed_criterion       refl_observed_if_I____>_2.5__sigma(I___)
_cod_data_source_file            sh1061.cif
_cod_data_source_block           R35DET
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F) + 0.0035 F^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^(F) +
0.0035 F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        823.20(10)
_cod_original_sg_symbol_H-M      'A 2/a'
_cod_database_code               2001236