Cycloauration of pyridyl sulfonamides
Kilpin, Kelly J.; Henderson, William; Nicholson, Brian K.; Dalton Transactions  (2008) 3899–3906; doi:10.1039/b803835j

data_7004181
_publ_section_title
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 Cycloauration of pyridyl sulfonamides
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_journal_issue                   29
_journal_name_full               'Dalton Transactions'
_journal_page_first              3899
_journal_page_last               3906
_journal_paper_doi               10.1039/b803835j
_journal_year                    2008
_chemical_formula_moiety         'C7 H9 Au Cl2 N2 O2 S'
_chemical_formula_sum            'C7 H9 Au Cl2 N2 O2 S'
_chemical_formula_weight         453.09
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.383(1)
_cell_angle_beta                 95.785(1)
_cell_angle_gamma                102.127(1)
_cell_formula_units_Z            4
_cell_length_a                   7.3424(1)
_cell_length_b                   9.2813(1)
_cell_length_c                   17.2700(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    87
_cell_measurement_theta_max      34
_cell_measurement_theta_min      2
_cell_volume                     1124.06(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      87
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10969
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    13.728
_exptl_absorpt_correction_T_max  0.1699
_exptl_absorpt_correction_T_min  0.1138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.230
_refine_diff_density_min         -1.286
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4562
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0203
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0201P)^2^+3.0458P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0503
_refine_ls_wR_factor_ref         0.0512
_reflns_number_gt                4360
_reflns_number_total             4562
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b803835j.txt
_cod_data_source_block           kk28
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7004181