Gold(i) and silver(i) complexes containing a tripodal tetraphosphine ligand: influence of the halogen and stoichiometry on the properties. The X-ray crystal structure of two gold(i) dimeric aggregates
Fernández, D.; García-Seijo, M. I.; Bardají, M.; Laguna, A.; García-Fernández, M. E.; Dalton Transactions  (2008) 2633–2642; doi:10.1039/B716736A

data_7003514
_publ_section_title
;
 Gold(i) and silver(i) complexes containing a tripodal tetraphosphine
 ligand: influence of the halogen and stoichiometry on the properties.
 The X-ray crystal structure of two gold(i) dimeric aggregates
;
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              2633
_journal_page_last               2642
_journal_paper_doi               10.1039/B716736A
_journal_year                    2008
_chemical_formula_sum            'C42 H42 Au4 Br4 O2 P4'
_chemical_formula_weight         1810.14
_chemical_name_common            (Au4(PP3)Br4).2H2O
_chemical_name_systematic
;
[Au4(PP3)Br4].2H2O
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 113.905(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.795(9)
_cell_length_b                   24.108(9)
_cell_length_c                   20.483(7)
_cell_measurement_reflns_used    2694
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.04
_cell_measurement_theta_min      2.51
_cell_volume                     11645(7)
_computing_cell_refinement       'BRUKER Smart'
_computing_data_collection       'BRUKER Smart'
_computing_data_reduction        'BRUKER Shelxtl'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Smart-CCD-1000 BRUKER'
_diffrn_measurement_method       'omega 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  0.0738
_diffrn_reflns_av_sigmaI/netI    0.1060
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            29264
_diffrn_reflns_theta_full        22.32
_diffrn_reflns_theta_max         22.32
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    12.930
_exptl_absorpt_correction_T_max  0.4244
_exptl_absorpt_correction_T_min  0.1225
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.065
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6608
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.903
_refine_diff_density_min         -2.623
_refine_diff_density_rms         0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         7282
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.1361
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1258P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1940
_refine_ls_wR_factor_ref         0.2300
_reflns_number_gt                3564
_reflns_number_total             7282
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B716736A.txt
_cod_data_source_block           dami
_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 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7003514