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_1548499
_publ_section_title
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 Gold rectangle, silver rings and helices - A study of self-assembly and
 molecular recognition of metallo-supramolecules
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_journal_name_full
'Ph.D Thesis - NATIONAL UNIVERSITY OF SINGAPORE'
_journal_page_first              1
_journal_year                    2005
_chemical_formula_sum            'C118 H90 Au4 Br F12 N4 O13 P4 S4'
_chemical_formula_weight         3119.84
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_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            4
_cell_length_a                   27.4266(17)
_cell_length_b                   21.6592(15)
_cell_length_c                   23.6470(16)
_cell_measurement_reflns_used    9276
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      21.63
_cell_measurement_theta_min      2.20
_cell_volume                     14047.2(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      295(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  0.0700
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            80600
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    4.622
_exptl_absorpt_correction_T_max  0.4584
_exptl_absorpt_correction_T_min  0.2593
_exptl_absorpt_correction_type   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             6052
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.952
_refine_diff_density_min         -1.239
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     678
_refine_ls_number_reflns         12675
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.473
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_gt           0.0660
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1526P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2076
_refine_ls_wR_factor_ref         0.2444
_reflns_number_gt                7196
_reflns_number_total             12675
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1.BrAn.cif
_cod_data_source_block           3028a
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 
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_cod_original_sg_symbol_H-M      Pnnm
_cod_database_code               1548499