Self-Assembly and Molecular Recognition of a Luminescent Gold Rectangle
Ronger Lin; John H. K. Yip; Ke Zhang; Lip Lin Koh; Kwok-Yin Wong; Kam Piu Ho; Journal of the American Chemical Society 126 (2004) 15852–15869; doi:10.1021/ja0456508

data_4113235
_publ_section_title
;
 Self-Assembly and Molecular Recognition of a Luminescent Gold Rectangle
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15852
_journal_page_last               15869
_journal_paper_doi               10.1021/ja0456508
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C40 H33 Au2 N2 O6.5 P2'
_chemical_formula_weight         1101.56
_chemical_name_common            Au2(PAnP)(NO3)2+0.5Et2O
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.247(3)
_cell_length_b                   18.090(2)
_cell_length_c                   20.065(2)
_cell_measurement_reflns_used    997
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      22.24
_cell_measurement_theta_min      2.51
_cell_volume                     7712.1(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_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            97103
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    7.733
_exptl_absorpt_correction_T_max  0.2384
_exptl_absorpt_correction_T_min  0.1673
_exptl_absorpt_correction_type   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.897
_exptl_crystal_density_meas      0
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             4216
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.26
_refine_diff_density_max         5.998
_refine_diff_density_min         -4.467
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         8863
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0530
_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^)+(0.0479P)^2^+73.3805P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1323
_reflns_number_gt                6643
_reflns_number_total             8863
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0456508si20040730_104509.cif
_cod_data_source_block           4032a
_cod_original_cell_volume        7712.4(16)
_cod_original_formula_sum        'C40 H33 Au2 N2 O6.50 P2'
_cod_database_code               4113235