3-(1-Naphthyloxy)-1,2-benzisothiazole 1,1-Dioxide: Electronic Effects of Conjugation
Alves, J. A. C.; Brigas, A. F.; Johnstone, R. A. W.; Acta Crystallographica Section C 52 (1996) 1576–1579; doi:10.1107/S0108270196000935

data_2004951
_publ_section_title
;
 3-(1-Naphthyloxy)-1,2-benzisothiazole 1,1-Dioxide: Electronic Effects
 of Conjugation
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1576
_journal_page_last               1579
_journal_paper_doi               10.1107/S0108270196000935
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C17 H11 N O3 S'
_chemical_formula_moiety         'C17 H11 N O3 S'
_chemical_formula_sum            'C17 H11 N O3 S'
_chemical_formula_weight         309.34
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.875(9)
_cell_length_b                   13.090(10)
_cell_length_c                   13.771(8)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    153
_cell_measurement_theta_max      5.57
_cell_measurement_theta_min      3.34
_cell_volume                     2862(3)
_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, 1993)'
_computing_publication_material  'TEXSAN FINISH'
_computing_structure_refinement  'TEXSAN LS'
_diffrn_ambient_temperature      153
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2850
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        1.10
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.1133
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.30
_refine_ls_abs_structure_details 'not established'
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment
;
H-atom positions were found from \DF synthesis and included with U~iso~(H) =
1.2U~eq~(C)
;
_refine_ls_matrix_type           full
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_refine_ls_shift/esd_max         0.014
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0491
_reflns_number_observed          2020
_reflns_number_total             2850
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            bm1049.cif
_cod_data_source_block           AB1NOS
_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 = 4F~o~^2^/\s^2^(F~o~^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^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2861(5)
_cod_database_code               2004951