A Potential Antiprotozoal Drug Containing Acridine and Thiadiazole Moieties
Karolak-Wojciechowska, J.; Mrozek, A.; Amiel, P.; Brouant, P.; Barbe, J.; Acta Crystallographica Section C 52 (1996) 2939–2941; doi:10.1107/S0108270196007135

data_2005597
_publ_section_title
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 A Potential Antiprotozoal Drug Containing Acridine and Thiadiazole
 Moieties
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2939
_journal_page_last               2941
_journal_paper_doi               10.1107/S0108270196007135
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C22 H23 Cl N4 O S3'
_chemical_formula_weight         491.07
_chemical_name_systematic
;[2-thione-3(N)-[9'(2''-methoxy-6''-chloro)acridinyl]-5-[2'-(di
 ethylamino)ethylthio]]-1,3,4-thiadiazole
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.977(4)
_cell_length_b                   8.943(2)
_cell_length_c                   25.504(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      65
_cell_measurement_theta_min      5
_cell_volume                     4784.5(17)
_computing_cell_refinement       KM4
_computing_data_collection       'KM4 (KUMA Diffraction, 1992)'
_computing_data_reduction        'DATARED KM4'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990b)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       KM-4
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            2380
_diffrn_reflns_theta_max         81.02
_diffrn_reflns_theta_min         3.47
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    4.04
_exptl_absorpt_correction_T_max  0.866
_exptl_absorpt_correction_T_min  0.331
_exptl_absorpt_correction_type
'empirical, \y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.278
_refine_ls_extinction_coef       0.00016(7)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.043
_refine_ls_goodness_of_fit_obs   1.075
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     281
_refine_ls_number_reflns         2380
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.084
_refine_ls_restrained_S_obs      1.136
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_obs          0.0640
_refine_ls_shift/esd_max         0.193
_refine_ls_shift/esd_mean        0.071
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1456P)^2^+2.2870P], where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2090
_refine_ls_wR_factor_obs         0.1745
_reflns_number_observed          1621
_reflns_number_total             2380
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cf1083.cif
_cod_data_source_block           b4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'w=1/[\s^2^(Fo^2^)+(0.1456P)^2^+2.2870P], where P=(Fo^2^+2Fc^2^)/3'
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^(Fo^2^)+(0.1456P)^2^+2.2870P], where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2005597