Diquino[3,4-<i>b</i>;4',3'-<i>e</i>][1,4]dithiine
Céline Besnard; Christian Kloc; Theo Siegrist; Christer Svensson; Krystian Pluta; Acta Crystallographica Section E 62 (2006) o1333–o1335; doi:10.1107/S1600536806007793

data_2208751
_publ_section_title
;
 Diquino[3,4-<i>b</i>;4',3'-<i>e</i>][1,4]dithiine
;
_journal_coeditor_code           WN2007
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1333
_journal_page_last               o1335
_journal_paper_doi               10.1107/S1600536806007793
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C18 H10 N2 S2'
_chemical_formula_moiety         'C18 H10 N2 S2'
_chemical_formula_sum            'C18 H10 N2 S2'
_chemical_formula_weight         318.42
_chemical_name_systematic
;
Diquino[3,4-b;4',3'-e][1,4]dithiine
;
_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                   23.440(5)
_cell_length_b                   7.5873(15)
_cell_length_c                   3.9960(8)
_cell_measurement_reflns_used    2883
_cell_measurement_temperature    293
_cell_measurement_theta_max      34.420
_cell_measurement_theta_min      3.408
_cell_volume                     710.7(3)
_computing_cell_refinement
;
SAINT  (Siemens, 1995)
;
_computing_data_collection
;
SMART (Siemens, 1995)
;
_computing_data_reduction
;
SAINT
;
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and ATOMS (Dowty, 1994)
;
_computing_publication_material
;
CRYSTALS and enCIFer (Allen <i>et al.</i>,  2004)
;
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1993)
;
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.90200
_diffrn_reflns_av_R_equivalents  0.062
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            2883
_diffrn_reflns_theta_full        30.066
_diffrn_reflns_theta_max         34.420
_diffrn_reflns_theta_min         3.408
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.370
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_description       needle
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.18
_refine_ls_abs_structure_details 'Flack (1983), 497 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.11(14)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9641
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         1157
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.000138
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w = [1-(F~o~-F~c~)^2^/36\s^2^(F)]^2^/[15.6T~0~(x)+20.5T~1~(x)+8.37T~2~(x)]
where T~i~ are Chebychev polynomials and x = F~c~/F~max~
(Prince, 1982; Watkin, 1994)
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0766
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0766
_reflns_number_gt                1157
_reflns_number_total             1157
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2007.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.

'_exptl_absorpt_correction_type' value ' multi-scan ' changed
to 'multi-scan' 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.

'_exptl_absorpt_correction_type' value ' multi-scan '
changed to 'multi-scan' 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_database_code               2208751
_cod_database_fobs_code          2208751