3-(4-Methoxyphenoxy)-1,2-benzisothiazole 1,1-Dioxide: its Relation to Mechanistic Behaviour in Catalytic Transfer Hydrogenolysis
Brigas, A. F.; Johnstone, R. A. W.; Acta Crystallographica Section C 52 (1996) 1293–1296; doi:10.1107/S0108270195016507

data_2004851
_publ_section_title
;
 3-(4-Methoxyphenoxy)-1,2-benzisothiazole 1,1-Dioxide: its Relation to
 Mechanistic Behaviour in Catalytic Transfer Hydrogenolysis
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1293
_journal_page_last               1296
_journal_paper_doi               10.1107/S0108270195016507
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C14 H11 N O4 S'
_chemical_formula_moiety         'C14 H11 N O4 S'
_chemical_formula_sum            'C14 H11 N O4 S'
_chemical_formula_weight         289.31
_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                94.06(3)
_cell_angle_beta                 115.89(4)
_cell_angle_gamma                98.45(3)
_cell_formula_units_Z            2
_cell_length_a                   8.925(5)
_cell_length_b                   10.301(3)
_cell_length_c                   8.179(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    153
_cell_measurement_theta_max      17
_cell_measurement_theta_min      10
_cell_volume                     661.4(6)
_computing_cell_refinement       CONTROL
_computing_data_collection
'CONTROL (Molecular Structure Corporation, 1988)'
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'TEXSAN PROCESS (Molecular Structure Corporation, 1993)'
_computing_publication_material  'TEXSAN FINISH'
_computing_structure_refinement  'TEXSAN LS'
_diffrn_ambient_temperature      153
_diffrn_measurement_device       'Rigaku AFC-6S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_theta_max         24.94
_diffrn_reflns_theta_min         4
_diffrn_standards_decay_%        0.20
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.2446
_exptl_absorpt_correction_type   none
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_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
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_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment
;
H atoms were obtained from a difference map and their parameters
were not refined
;
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1772
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0358
_refine_ls_shift/esd_max         0.46
_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         0.0423
_reflns_number_observed          1772
_reflns_number_total             2320
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            bm1042.cif
_cod_data_source_block           SAB4
_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)' 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_database_code               2004851