4,5-Bis(2,4-dinitrophenylthio)-1,3-dithiol-2-one Nitromethane Solvate (BNPT-DTO.CH~3~NO~2~)
Yu, W.-T.; Fang, Q.; Xu, D.; Jiang, M.-H.; Lei, H.; Acta Crystallographica Section C 51 (1995) 1602–1604; doi:10.1107/S0108270195001429

data_2003748
_publ_section_title
;
 4,5-Bis(2,4-dinitrophenylthio)-1,3-dithiol-2-one Nitromethane Solvate
 (BNPT-DTO.CH~3~NO~2~)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1602
_journal_page_last               1604
_journal_paper_doi               10.1107/S0108270195001429
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C16 H9 N5 O11 S4'
_chemical_formula_sum            'C16 H9 N5 O11 S4'
_chemical_formula_weight         575.51
_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           IntTabIV
_cell_angle_alpha                93.75(2)
_cell_angle_beta                 98.00(3)
_cell_angle_gamma                114.38(2)
_cell_formula_units_Z            2
_cell_length_a                   8.582(3)
_cell_length_b                   9.702(2)
_cell_length_c                   15.004(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      14
_cell_measurement_theta_min      3
_cell_volume                     1116.3(6)
_diffrn_measurement_device       'Nicolet R3m/E'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0150
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4336
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        <5
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.48
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.71
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.973
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     325
_refine_ls_number_reflns         3397
_refine_ls_R_factor_obs          0.0466
_refine_ls_shift/esd_max         0.032
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0466
_reflns_number_observed          3397
_reflns_number_total             4246
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            as1133.cif
_cod_data_source_block           as1133a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1116.0(10)
_cod_database_code               2003748