Diquino[4,3-<i>b</i>;3',4'-<i>e</i>][1,4]thiaselenine
Céline Besnard; Christian Kloc; Theo Siegrist; Christer Svensson; Krystian Pluta; Acta Crystallographica Section E 62 (2006) o3203–o3205; doi:10.1107/S1600536806025232

data_2209930
_publ_section_title
;
 Diquino[4,3-<i>b</i>;3',4'-<i>e</i>][1,4]thiaselenine
;
_journal_coeditor_code           LH2116
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3203
_journal_page_last               o3205
_journal_paper_doi               10.1107/S1600536806025232
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C18 H10 N2 S1 Se1'
_chemical_formula_moiety         'C18 H10 N2 S1 Se1'
_chemical_formula_sum            'C18 H10 N2 S Se'
_chemical_formula_weight         365.32
_chemical_name_systematic
;
Diquino[4,3-b;3',4'-e][1,4]thiaselenine
;
_space_group_IT_number           31
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           CRYSTALS_ver_12.80
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   23.625(3)
_cell_length_b                   7.3299(9)
_cell_length_c                   4.1297(5)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     715.14(15)
_computing_cell_refinement       TWINSOLVE
_computing_data_collection       'TWINSOLVE (Rigaku/MSC & Prekat, 2002)'
_computing_data_reduction        TWINSOLVE
_computing_molecular_graphics
;
ORTEP-3 (Burnett & Johnson, 1996) and ATOMS (Dowty, 1994)
;
_computing_publication_material
'CRYSTALS and enCIFer (Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'mar CCD area-detector'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.08900
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            3727
_diffrn_reflns_theta_full        32.676
_diffrn_reflns_theta_max         32.676
_diffrn_reflns_theta_min         3.965
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.767
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_description       needle
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.001
_exptl_crystal_size_min          0.001
_refine_diff_density_max         0.14
_refine_diff_density_min         -0.20
_refine_ls_abs_structure_details 'Flack (1983), with 72 Friedel pairs'
_refine_ls_abs_structure_Flack   0.420(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.0408
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         770
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0241
_refine_ls_shift/su_max          0.000169
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w = [1-(F~o~-F~c~)^2^/36\s^2^(F)]^2^/[23.9T~o~(x)-32.3T~1~(x)+11.2T~2~(x)]
where T~i~ are the Chebychev polynomials and x = F~c~/F~max~
(Prince, 1982; Watkin, 1994)
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0515
_refine_ls_wR_factor_gt          0.0474
_refine_ls_wR_factor_ref         0.0515
_reflns_number_gt                684
_reflns_number_total             770
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2116.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        715.13(15)
_cod_original_sg_symbol_H-M      'P m n 21 '
_cod_original_formula_sum        'C18 H10 N2 S1 Se1'
_cod_database_code               2209930
_cod_database_fobs_code          2209930