Self-assembly of gold(i) with diphosphine and bitopic nitrogen donor linkers in the presence of trifluoroacetate anion: formation of coordination polymer versus discrete macrocycle
Deák, Andrea; Tunyogi, Tünde; Tárkányi, Gábor; Király, Péter; Pálinkás, Gábor; CrystEngComm 9 (2007) 640–; doi:10.1039/b707579k

data_7202956
_publ_section_title
;
 Self-assembly of gold(i) with diphosphine and bitopic nitrogen donor
 linkers in the presence of trifluoroacetate anion: formation of
 coordination polymer versus discrete macrocycle
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              640
_journal_paper_doi               10.1039/b707579k
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety         'C34 H24 Au2 F6 O4 P2, 2(C H2 Cl2)'
_chemical_formula_sum            'C36 H28 Au2 Cl4 F6 O4 P2'
_chemical_formula_weight         1236.26
_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
_cell_angle_alpha                99.008(12)
_cell_angle_beta                 96.572(12)
_cell_angle_gamma                95.481(13)
_cell_formula_units_Z            2
_cell_length_a                   12.143(4)
_cell_length_b                   12.325(4)
_cell_length_c                   13.869(4)
_cell_measurement_reflns_used    49715
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.46
_cell_measurement_theta_min      3.00
_cell_volume                     2022.9(11)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'WinGX (Farrugia, 1999), PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'R Axis Rapid'
_diffrn_measurement_method       'phi and 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  0.1159
_diffrn_reflns_av_sigmaI/netI    0.0741
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            59040
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    7.652
_exptl_absorpt_correction_T_max  0.135
_exptl_absorpt_correction_T_min  0.102
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.030
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_refine_diff_density_max         3.082
_refine_diff_density_min         -2.138
_refine_diff_density_rms         0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         7151
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0490P)^2^+26.7093P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1424
_reflns_number_gt                6223
_reflns_number_total             7151
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B707579K.txt
_cod_data_source_block           complex1
_cod_database_code               7202956