3,5-Diphenyl-2-(2-pyridylamino)-1-thia-6,6aλ^4^-diselenapentalene
Billing, David G.; Levendis, Demetrius C.; Reid, David H.; Rose, Beate G.; Acta Crystallographica, Section C: Crystal Structure Communications 51 (1995) 2057–2059; doi:10.1107/s0108270195001119

data_2004001
_publ_section_title
;
 3,5-Diphenyl-2-(2-pyridylamino)-1-thia-6,6a\l^4^-diselenapentalene
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   10
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              2057
_journal_page_last               2059
_journal_paper_doi               10.1107/s0108270195001119
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        ?
_chemical_formula_sum            'C22 H16 N2 S Se2'
_chemical_formula_weight         498.35
_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                94.57(4)
_cell_angle_beta                 92.31(4)
_cell_angle_gamma                100.58(4)
_cell_formula_units_Z            4
_cell_length_a                   8.586(8)
_cell_length_b                   15.286(11)
_cell_length_c                   15.606(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      17
_cell_measurement_theta_min      9
_cell_volume                     2004(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71067
_diffrn_reflns_av_R_equivalents  .05
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -012
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -021
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -01
_diffrn_reflns_number            11147
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        random
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.804
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  .70
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'Flat needle'
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .06
_exptl_crystal_size_rad          ?
_refine_diff_density_max         .813
_refine_diff_density_min         -0.715
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   .895
_refine_ls_hydrogen_treatment    ' '
_refine_ls_number_parameters     488
_refine_ls_number_reflns         9951
_refine_ls_R_factor_obs          .055
_refine_ls_shift/esd_max         .007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[s^2^(F~o~^2^) + 0.0799P)^2^] where P = (F~o~^2^ + 2F~c~^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .1576
_reflns_number_observed          3833
_reflns_number_total             9951
_reflns_observed_criterion       'F~o~ > 4\s(F~o~)'
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[s^2^(F~o~^2^) +
0.0799P)^2^] where 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^) + 0.0799P)^2^] where 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_formula_sum        'C22 H16 N2 S1 Se2'
_cod_database_code               2004001