Metal-assisted reactions. Part 29. Structure and hydrogenolysis of C–N bonds in derivatives of aromatic amines. Bond length and electronegativity changes from X-ray crystallographic data
Brigas, Amadeu, F.; Clegg, William; Dillon, Christopher J.; Fonseca, Custodia F. C.; Johnstone, Robert A. W.; Journal of the Chemical Society, Perkin Transactions 2  (2001) 1315–; doi:10.1039/b102571f

data_7216964
_publ_section_title
;
 Metal-assisted reactions. Part 29. Structure and hydrogenolysis of C--N
 bonds in derivatives of aromatic amines. Bond length and
 electronegativity changes from X-ray crystallographic data
;
_journal_issue                   8
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              1315
_journal_paper_doi               10.1039/b102571f
_journal_year                    2001
_chemical_formula_moiety         'C9 H10 N2 O2 S '
_chemical_formula_sum            'C9 H10 N2 O2 S'
_chemical_formula_weight         210.25
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             19100-07-16
_audit_creation_method           'by teXsan v1.7'
_audit_update_record
;
?
;
_cell_angle_alpha                90
_cell_angle_beta                 95.13(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.141(5)
_cell_length_b                   6.945(2)
_cell_length_c                   18.886(5)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    153.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     932.9(8)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1995)'
_computing_publication_material  'teXsan (MSC, 1995)'
_computing_structure_refinement  'teXsan (MSC, 1995)'
_diffrn_ambient_temperature      153.2
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_orient_matrix_UB_11      0.00978
_diffrn_orient_matrix_UB_12      0.14334
_diffrn_orient_matrix_UB_13      -0.00304
_diffrn_orient_matrix_UB_21      0.01844
_diffrn_orient_matrix_UB_22      0.00779
_diffrn_orient_matrix_UB_23      0.05304
_diffrn_orient_matrix_UB_31      0.13905
_diffrn_orient_matrix_UB_32      -0.01111
_diffrn_orient_matrix_UB_33      -0.00202
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.05365
_diffrn_reflns_limit_h_max       -100
_diffrn_reflns_limit_h_min       100
_diffrn_reflns_limit_k_max       -100
_diffrn_reflns_limit_k_min       100
_diffrn_reflns_limit_l_max       -100
_diffrn_reflns_limit_l_min       100
_diffrn_reflns_number            1951
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.22
_diffrn_standards_interval_count 0
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_exptl_absorpt_coefficient_mu    0.305
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.900
_exptl_absorpt_correction_type
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            unknown
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_exptl_crystal_density_meas      ?
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_exptl_crystal_size_mid          0.00
_exptl_crystal_size_min          0.00
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
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_refine_ls_shift/esd_max         0.0020
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0433
_reflns_number_observed          1063
_reflns_number_total             1801
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            b102571f.txt
_cod_data_source_block           2CF31_C.FONSECA_/_R.A.W.JO
_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^(Fo) +
0.00022|Fo|^2^]' 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) + 0.00022|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        932.9(7)
_cod_original_sg_symbol_H-M      'P 21/c     '
_cod_original_formula_sum        'C9 H10 N2 O2 S '
_cod_database_code               7216964