5,6,7,8-Tetrahydro-2,3-diphenyl-2aλ^4^-thia-2,3,4a,8a-tetraazacyclopent[<i>cd</i>]azulene-1[2<i>H</i>],4[3<i>H</i>]-diselone
Billing, D. G.; Boeyens, J. C. A.; Cook, L. M.; Lai, L.-L.; Reid, D. H.; Acta Crystallographica Section C 52 (1996) 970–973; doi:10.1107/S0108270195012637

data_2004741
_publ_section_title
5,6,7,8-Tetrahydro-2,3-diphenyl-2a\l^4^-thia-2,3,4a,8a-tetraazacyclopent[<i>cd</i>]azulene-1[2<i>H</i>],4[3<i>H</i>]-diselone
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              970
_journal_page_last               973
_journal_paper_doi               10.1107/S0108270195012637
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C19 H18 N4 S Se2'
_chemical_formula_weight         492.35
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabC
_cell_angle_alpha                89.11(4)
_cell_angle_beta                 88.27(4)
_cell_angle_gamma                86.79(4)
_cell_formula_units_Z            4
_cell_length_a                   9.395(7)
_cell_length_b                   14.373(8)
_cell_length_c                   14.530(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     1957.9(19)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9942
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        random
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.894
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.985
_exptl_absorpt_correction_type   'ABSORB (Xtal3.2; Hall, Flack & Stewart, 1992)'
_exptl_crystal_colour            'Light yellow'
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_description       Tabular
_exptl_crystal_size_max          1.1
_exptl_crystal_size_mid          0.7
_exptl_crystal_size_min          0.5
_refine_diff_density_max         1.17
_refine_diff_density_min         -0.80
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.070
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_number_parameters     471
_refine_ls_number_reflns         8411
_refine_ls_R_factor_obs          0.0791
_refine_ls_shift/esd_max         0.413
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(F~o~^2^) + (0.0610P)^2^], P = [(F~o~^2^) + 2F~c~^2^]/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1052
_reflns_number_observed          5641
_reflns_number_total             8411
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            hr1038.cif
_cod_data_source_block           hr1038a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w=1/[\s^2^(F~o~^2^) +
(0.0610P)^2^], P = [(F~o~^2^) + 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~^2^) + (0.0610P)^2^], P =
[(F~o~^2^) + 2F~c~^2^]/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1958(2)
_cod_original_formula_sum        'C19 H18 N4 S1 Se2'
_cod_database_code               2004741