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_4113236
_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            'C114 H82 Au4 F12 N4 O12 P4 S4'
_chemical_formula_weight         2967.82
_chemical_name_common            (1+An)(OTf)4
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 95.2530(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   28.3090(13)
_cell_length_b                   24.2881(11)
_cell_length_c                   10.6225(5)
_cell_measurement_reflns_used    3442
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      20.68
_cell_measurement_theta_min      2.28
_cell_volume                     7273.1(6)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w 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  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            21459
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    4.186
_exptl_absorpt_correction_T_max  0.5918
_exptl_absorpt_correction_T_min  0.3665
_exptl_absorpt_correction_type   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_description       Block
_exptl_crystal_F_000             2876
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.456
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         6586
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.365
_refine_ls_shift/su_mean         0.030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1577P)^2^+6.3340P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2158
_refine_ls_wR_factor_ref         0.2375
_reflns_number_gt                4497
_reflns_number_total             6586
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0456508si20040730_104531.cif
_cod_data_source_block           2114
_cod_database_code               4113236