3-(2-Benzothiazolyl)-7-(diethylamino)coumarin
Jasinski, J. P.; Paight, E. S.; Acta Crystallographica Section C 51 (1995) 531–533; doi:10.1107/S0108270194003628

data_2003249
_publ_contact_author
;
  Dr. Jerry P. Jasinski
  Chemistry Department
  Keene State College
  229 Main St.
  Keene, New Hampshire 03431 USA
;
_publ_section_title
;
 3-(2-Benzothiazolyl)-7-(diethylamino)coumarin
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              531
_journal_page_last               533
_journal_paper_doi               10.1107/S0108270194003628
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'Sigma Chemical Co.,St. Louis, Mo.,USA'
_chemical_formula_sum            'C20 H18 N2 O2 S'
_chemical_formula_weight         350.43
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                95.14(1)
_cell_angle_beta                 104.50(1)
_cell_angle_gamma                86.74(1)
_cell_formula_units_Z            2
_cell_length_a                   8.962(1)
_cell_length_b                   11.136(2)
_cell_length_c                   8.922(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.0
_cell_measurement_theta_max      49.37
_cell_measurement_theta_min      42.38
_cell_volume                     858.0(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1988)
;
_computing_data_reduction
'TEXSAN: PROCESS (Molecular Structure Corporation, 1985)'
_computing_publication_material  'TEXSAN: FINISH'
_computing_structure_refinement  'TEXSAN: LS'
_computing_structure_solution    'MITHRIL  (Gilmore, 1984)'
_diffrn_ambient_temperature      296.0
_diffrn_measurement_device       AFC6S
_diffrn_measurement_method       '\w/2\q scans (speed 8.0\% min^-1^ in \w)'
_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  0.022
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3226
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         5.000
_diffrn_standards_decay_%        -0.60
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.1945
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.981
_exptl_absorpt_correction_type   'empirical (\y scans)'
_exptl_absorpt_process_details   \y-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_description       needle
_exptl_crystal_F_000             368.00
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.16
_refine_diff_density_min         -0.22
_refine_ls_extinction_coef       1.2790E-6(1)
_refine_ls_extinction_method
' Type 2, Gaussian, isotropic (Zachariasen, 1963)'
_refine_ls_goodness_of_fit_obs   1.528
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         2123
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0359
_refine_ls_shift/esd_max         0.4404
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 4F~o~^2^/\s^2^(F~o~^2^) where \s(F^2^) = [S^2^(C + 4B) + (\rF~o~^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0413
_reflns_number_observed          2123
_reflns_number_total             3010
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            cd1034.cif
_cod_data_source_block           cd1034a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F~o~^2^/\s^2^(F~o~^2^)
where \s(F^2^) = [S^2^(C + 4B) + (\rF~o~^2^)^2^]' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 4F~o~^2^/\s^2^(F~o~^2^) where \s(F^2^)
= [S^2^(C + 4B) + (\rF~o~^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C20 H18 N2 O2 S1'
_cod_database_code               2003249