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

data_7004182
_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         'C16 H13 Au Cl2 N2 O2 S , C H2 Cl2'
_chemical_formula_sum            'C17 H15 Au Cl4 N2 O2 S'
_chemical_formula_weight         650.14
_chemical_name_systematic
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?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.147(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1782(6)
_cell_length_b                   10.6792(5)
_cell_length_c                   14.4771(6)
_cell_measurement_reflns_used    7571
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      32.62
_cell_measurement_theta_min      2.48
_cell_volume                     1984.25(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.847
_diffrn_measured_fraction_theta_max 0.847
_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  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10934
_diffrn_reflns_theta_full        32.83
_diffrn_reflns_theta_max         32.83
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    8.074
_exptl_absorpt_correction_T_max  0.2950
_exptl_absorpt_correction_T_min  0.0597
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    2.176
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       triangular
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.850
_refine_diff_density_min         -5.227
_refine_diff_density_rms         0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         6252
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0293
_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^)+(0.0599P)^2^+0.2227P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0868
_reflns_number_gt                5476
_reflns_number_total             6252
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b803835j.txt
_cod_data_source_block           kkqq
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      P2(1)/n
_cod_database_code               7004182