Redetermination of chlorido(2,2':6',2''-terpyridine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'')gold(I) dichloride trihydrate at 173 K
Friedrich, Holger B.; Maguire, Glenn E. M.; Martincigh, Bice S.; McKay, Michael G.; Pietersen, Lauren K.; Acta Crystallographica Section E 64 (2008) m1240–; doi:10.1107/S1600536808027943

data_2219567
_publ_section_title
;
 Redetermination of
 chlorido(2,2':6',2''-terpyridine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'')gold(I)
 dichloride trihydrate at 173 K
;
_journal_coeditor_code           EZ2137
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1240
_journal_paper_doi               10.1107/S1600536808027943
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Au Cl (C15 H11 N3)] Cl2 , 3H2 O'
_chemical_formula_moiety         'C15 H11 Au Cl N3 2+ , 2(Cl -) , 3H2 O'
_chemical_formula_sum            'C15 H17 Au Cl3 N3 O3'
_chemical_formula_weight         590.63
_chemical_name_systematic
;
Chlorido(2,2':6',2''-terpyridine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'')gold(I)
dichloride trihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.3920(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.44860(10)
_cell_length_b                   6.97660(10)
_cell_length_c                   31.1581(6)
_cell_measurement_reflns_used    8408
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      3.79
_cell_volume                     1831.14(5)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            13022
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    8.492
_exptl_absorpt_correction_T_max  0.1850
_exptl_absorpt_correction_T_min  0.1284
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
[Face-indexed absorption corrections carried out with
XPREP (Bruker, 2005)]
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.142
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.316
_refine_diff_density_min         -2.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.366
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4386
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.366
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0326
_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^)+(0.0093P)^2^+4.7190P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0604
_refine_ls_wR_factor_ref         0.0610
_reflns_number_gt                4157
_reflns_number_total             4386
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ez2137.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2219567
_cod_database_fobs_code          2219567