Bis[(<i>E</i>)-2-(2,4-dichloro-5-nitrostyryl)-1,3-benzothiazole] Hydrate
Cox, O.; Cordero, M.; Piñeiro, S.; Huang, S. D.; Acta Crystallographica Section C 53 (1997) 310–311; doi:10.1107/S0108270196013352

data_2006021
_publ_contact_author
;
Songping D. Huang
Department of Chemistry
University of Puerto Rico
PO Box 23346
San Juan
PR 00931
USA
;
_publ_section_title
;
 Bis[(<i>E</i>)-2-(2,4-dichloro-5-nitrostyryl)-1,3-benzothiazole]
 Hydrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              310
_journal_page_last               311
_journal_paper_doi               10.1107/S0108270196013352
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '2C15 H8 Cl2 N2 O2 S,H2 O'
_chemical_formula_moiety         '2(C15 H8 Cl2 N2 O2 S),H2 O'
_chemical_formula_sum            'C30 H18 Cl4 N4 O5 S2'
_chemical_formula_weight         720.43
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 93.73(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.081(2)
_cell_length_b                   13.473(2)
_cell_length_c                   17.148(3)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    295.2
_cell_measurement_theta_max      22.0
_cell_measurement_theta_min      20.0
_cell_volume                     3015.8(8)
_computing_cell_refinement       CAD-4-PC
_computing_data_collection
'CAD-4-PC (Molecular Structure Corporation, 1995)'
_computing_data_reduction        TEXSAN
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      295.2
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6665
_diffrn_reflns_theta_max         26.29
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        3.11
_diffrn_standards_interval_count '120 min'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_meas      ?
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1464.00
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.65
_refine_diff_density_min         -0.70
_refine_ls_extinction_coef       '2.676(2) \\times 10^-7^'
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   2.161
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         3476
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0706
_refine_ls_shift/esd_max         0.0004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/\s^2^(F~o~) = [\s^2^(F~o~) + 0.0009/4F~o~^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0936
_reflns_number_observed          3476
_reflns_number_total             6494
_reflns_observed_criterion       '[I>3\s(I)]'
_cod_data_source_file            ta1116.cif
_cod_data_source_block           C30H18O5Cl4N4S2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F~o~) = [\s^2^(F~o~)
+ 0.0009/4F~o~^2^]^-1^' 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~o~) = [\s^2^(F~o~) + 0.0009/4F~o~^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3015.8(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C30 H18 Cl4 N4 O5 S2 '
_cod_database_code               2006021