Thionation of bisindole derivatives with P4S10 or elemental sulfur
Janosik, Tomasz; Bergman, Jan; Stensland, Birgitta; Stålhandske, Claes; Journal of the Chemical Society, Perkin Transactions 1  (2002) 330–; doi:10.1039/b109840c

data_7216615
_publ_section_title
;
 Thionation of bisindole derivatives with P4S10 or elemental sulfur
;
_journal_issue                   3
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              330
_journal_paper_doi               10.1039/b109840c
_journal_year                    2002
_chemical_compound_source        'Novum / recryst. from acetonitrile'
_chemical_formula_moiety         'C18 H10 N2 S5 '
_chemical_formula_sum            'C18 H10 N2 S5'
_chemical_formula_weight         414.612
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           maXus
_cell_angle_alpha                90.000(10)
_cell_angle_beta                 101.260(10)
_cell_angle_gamma                90.000(10)
_cell_formula_units_Z            4
_cell_length_a                   8.9090(10)
_cell_length_b                   15.5350(10)
_cell_length_c                   12.6510(10)
_cell_measurement_temperature    295(2)
_cell_volume                     1717.2(3)
_computing_data_collection       KappaCCD
_computing_data_reduction        'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Ortep (Johnson, 1976)'
_computing_publication_material  'maxus(Mackay et al., 1999)'
_computing_structure_refinement  'maxus(Mackay et al., 1999)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measurement_device       KappaCCD
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12709
_diffrn_reflns_theta_max         27.91
_exptl_absorpt_coefficient_mu    0.68
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             848
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.23
_refine_diff_density_rms         0.06
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.939
_refine_ls_goodness_of_fit_gt    1.409
_refine_ls_goodness_of_fit_ref   1.409
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2214
_refine_ls_R_factor_all          0.102
_refine_ls_R_factor_gt           0.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     ' w = 1 / ( s^2^(Fo^2^) + 0.03000 * Fo^2^)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.040
_refine_ls_wR_factor_gt          0.036
_refine_ls_wR_factor_ref         0.036
_reflns_d_resolution_high        0.62
_reflns_d_resolution_low         1.81
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              11
_reflns_limit_l_min              0
_reflns_number_gt                2214
_reflns_number_total             3992
_reflns_threshold_expression     'I> 3.00 sigma(I)'
_cod_data_source_file            b109840c.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value 'room temp' was changed to
'295(2)' - the room/ambient temperature average [293;298] in
Kelvins(K) was taken.

'_symmetry_cell_setting' value 'Monoclinic'
changed to 'monoclinic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/n        '
_cod_original_formula_sum        'C18 H10 N2 S5 '
_cod_database_code               7216615