Gold rectangle, silver rings and helices - A study of self-assembly and molecular recognition of metallo-supramolecules
Lin Rong Er; Ph.D Thesis - NATIONAL UNIVERSITY OF SINGAPORE  (2005) 1–; doi:

data_1548500
_publ_section_title
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 Gold rectangle, silver rings and helices - A study of self-assembly and
 molecular recognition of metallo-supramolecules
;
_journal_name_full
'Ph.D Thesis - NATIONAL UNIVERSITY OF SINGAPORE'
_journal_page_first              1
_journal_year                    2005
_chemical_formula_sum            'C100 H72 Au4 F12 N4 O16.8 P4 S4'
_chemical_formula_weight         2866.40
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 96.392(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   28.242(4)
_cell_length_b                   24.405(4)
_cell_length_c                   10.3082(16)
_cell_measurement_reflns_used    2589
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      39.51
_cell_measurement_theta_min      2.32
_cell_volume                     7060.7(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      193(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1192
_diffrn_reflns_av_sigmaI/netI    0.1314
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            28608
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    4.311
_exptl_absorpt_correction_T_max  0.6724
_exptl_absorpt_correction_T_min  0.3579
_exptl_absorpt_correction_type   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2765
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.287
_refine_diff_density_min         -1.774
_refine_diff_density_rms         0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         6390
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.1365
_refine_ls_R_factor_gt           0.0748
_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^)+(0.1322P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2187
_refine_ls_wR_factor_ref         0.2426
_reflns_number_gt                3520
_reflns_number_total             6390
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1.CIF
_cod_data_source_block           1237
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      C2/m
_cod_original_formula_sum        'C100 H72 Au4 F12 N4 O16.80 P4 S4'
_cod_database_code               1548500