2,5-Bis(2-naphthylmethylsulfanyl)-1-thia-3,4-diazacyclopenta-2,5-diene
How, Fiona N.-F.; Watkin, David J.; Crouse, Karen A.; M. Ibrahim M. Tahir; Acta Crystallographica Section E 63 (2007) o2913–o2913; doi:10.1107/S1600536807024257

data_2213890
_publ_contact_author_address
;
Chemical Crystallography,
Chemistry Research Laboratory,
12, Mansfield Road,
Oxford OX1 3TA,
England.
;
_publ_contact_author_email       howfiona@gmail.com
_publ_contact_author_fax         '+44 1865 085021'
_publ_contact_author_name        'How, Fiona N-F'
_publ_contact_author_phone       +60126919556
_publ_section_title
;
 2,5-Bis(2-naphthylmethylsulfanyl)-1-thia-3,4-diazacyclopenta-2,5-diene
;
_journal_coeditor_code           LH2391
_journal_date_accepted           2007-05-16
_journal_date_recd_electronic    2007-05-11
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2913
_journal_page_last               o2913
_journal_paper_category          QO
_journal_paper_doi               10.1107/S1600536807024257
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C24 H18 N2 S3'
_chemical_formula_moiety         'C24 H18 N2 S3'
_chemical_formula_sum            'C24 H18 N2 S3'
_chemical_formula_weight         430.62
_chemical_name_systematic
;
2,5-Bis(2-naphthylmethylsulfanyl)-1-thia-3,4-diazacyclopenta-2,5-diene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90
_cell_angle_beta                 93.2975(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.20950(10)
_cell_length_b                   12.9738(2)
_cell_length_c                   18.8054(3)
_cell_measurement_reflns_used    4829
_cell_measurement_temperature    150
_cell_measurement_theta_max      28
_cell_measurement_theta_min      5
_cell_volume                     1999.62(5)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        DENZO/SCALEPACK
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>,  1996)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23179
_diffrn_reflns_theta_full        27.338
_diffrn_reflns_theta_max         27.896
_diffrn_reflns_theta_min         5.127
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.385
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9815
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4734
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.000654
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.02P)^2^ + 1.34P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0724
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0724
_reflns_number_gt                4734
_reflns_number_total             4734
_reflns_threshold_expression     I>-3.0\s(I)
_cod_data_source_file            lh2391.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'P 21/a'
_cod_database_code               2213890
_cod_database_fobs_code          2213890