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_7202958
_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
'C84 H68 Au4 N4 P4, 4(C2 F3 O2), 2(C H2 Cl2), 4(H2 O)'
_chemical_formula_sum            'C94 H80 Au4 Cl4 F12 N4 O12 P4'
_chemical_formula_weight         2739.17
_chemical_name_systematic
;
?
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 100.424(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.0634(14)
_cell_length_b                   21.126(3)
_cell_length_c                   22.728(4)
_cell_measurement_reflns_used    100341
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.66
_cell_measurement_theta_min      3.03
_cell_volume                     4752.2(13)
_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      123(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0787
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            114260
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    6.421
_exptl_absorpt_correction_T_max  0.384
_exptl_absorpt_correction_T_min  0.286
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.914
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.188
_refine_diff_density_min         -1.179
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     620
_refine_ls_number_reflns         8324
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0292P)^2^+38.7606P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0841
_reflns_number_gt                7158
_reflns_number_total             8324
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B707579K.txt
_cod_data_source_block           complex3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7202958