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_7202957
_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         '2(C20 H16 Au N P), 2(C2 F3 O2), C H2 Cl2'
_chemical_formula_sum            'C45 H34 Au2 Cl2 F6 N2 O4 P2'
_chemical_formula_weight         1307.52
_chemical_name_systematic
;
?
;
_space_group_IT_number           122
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.827(2)
_cell_length_b                   19.827(2)
_cell_length_c                   22.206(3)
_cell_measurement_reflns_used    122284
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.63
_cell_measurement_theta_min      3.21
_cell_volume                     8729.4(17)
_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      103(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1282
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            131109
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    6.983
_exptl_absorpt_correction_T_max  0.082
_exptl_absorpt_correction_T_min  0.075
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.990
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             5008
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.36
_refine_diff_density_max         1.181
_refine_diff_density_min         -1.516
_refine_diff_density_rms         0.162
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.207
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         3866
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.206
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0634
_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^)+(0.0000P)^2^+325.6981P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1360
_refine_ls_wR_factor_ref         0.1371
_reflns_number_gt                3730
_reflns_number_total             3866
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B707579K.txt
_cod_data_source_block           complex2
_cod_database_code               7202957