2,3-Diethyl-5,6,7,8-tetrahydro-2aλ^4^-thia-2,3,4a,8a-tetraazacyclopent[<i>cd</i>]azulene-1(2<i>H</i>),4(3<i>H</i>)-dithione
Billing, D. G.; Boeyens, J. C. A.; Lai, L.-L.; Reid, D. H.; Acta Crystallographica Section C 51 (1995) 2354–2356; doi:10.1107/S010827019500343X

data_2004132
_publ_section_title
2,3-Diethyl-5,6,7,8-tetrahydro-2a\l^4^-thia-2,3,4a,8a-tetraazacyclopent[<i>cd</i>]azulene-1(2<i>H</i>),4(3<i>H</i>)-dithione
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2354
_journal_page_last               2356
_journal_paper_doi               10.1107/S010827019500343X
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C11 H18 N4 S3'
_chemical_formula_weight         302.47
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source           IntTabC
_cell_angle_alpha                90
_cell_angle_beta                 100.13(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.615(2)
_cell_length_b                   10.0655(10)
_cell_length_c                   13.0482(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      15
_cell_volume                     726.0(3)
_diffrn_measurement_device       'Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5043
_diffrn_reflns_theta_max         40
_diffrn_standards_decay_%        'random fluctuations'
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.499
_exptl_absorpt_correction_T_max  0.8508
_exptl_absorpt_correction_T_min  0.7807
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_description       rectangular
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.946
_refine_ls_hydrogen_treatment    'H atoms refined in calculated positions'
_refine_ls_number_parameters     165
_refine_ls_number_reflns         5043
_refine_ls_R_factor_obs          '0.03 [I>2\s(I)]'
_refine_ls_shift/esd_max         0.04
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F~o~)+(0.1P)^2^] where P = [max(F~o~,0)+2F~c~^2^]/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         '0.09 [I>2\s(I)]'
_reflns_number_total             5043
_cod_data_source_file            hu1123.cif
_cod_data_source_block           hu1123a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~)+(0.1P)^2^] where
P = [max(F~o~,0)+2F~c~^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^(F~o~)+(0.1P)^2^] where P =
[max(F~o~,0)+2F~c~^2^]/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2004132