Direct synthesis and structural characterisation of tri- and tetra-nuclear silver metallaknotanes by self-assembly approach.
Bourlier, Julien; Jouaiti, Abdelaziz; Kyritsakas-Gruber, Nathalie; Allouche, Lionel; Planeix, Jean-Marc; Hosseini, Mir Wais; Chemical communications (Cambridge, England)  (2008) 6191–6193; doi:10.1039/b815580a

data_7103587
_publ_section_title
;
 Direct synthesis and structural characterisation of tri- and
 tetra-nuclear silver metallaknotanes by self-assembly approach.
;
_journal_issue                   46
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6191
_journal_page_last               6193
_journal_paper_doi               10.1039/b815580a
_journal_year                    2008
_chemical_formula_moiety
'2(C84 H96 Ag3 N6 O18), 6(As F6), 2( C H Cl3), C H Cl3'
_chemical_formula_sum            'C171 H195 Ag6 As6 Cl9 F36 N12 O36'
_chemical_formula_weight         5094.18
_chemical_name_systematic
;

?

;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 98.442(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   29.3000(8)
_cell_length_b                   20.1815(5)
_cell_length_c                   18.7343(5)
_cell_measurement_reflns_used    6298
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      19.88
_cell_measurement_theta_min      2.20
_cell_volume                     10957.9(5)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0639
_diffrn_reflns_av_sigmaI/netI    0.0632
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            57564
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    1.630
_exptl_absorpt_correction_T_max  0.8539
_exptl_absorpt_correction_T_min  0.8039
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5100
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.873
_refine_diff_density_min         -1.991
_refine_diff_density_rms         0.313
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.453
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         12616
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.453
_refine_ls_R_factor_all          0.2084
_refine_ls_R_factor_gt           0.1339
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3822
_refine_ls_wR_factor_ref         0.4315
_reflns_number_gt                6312
_reflns_number_total             12616
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b815580a.txt
_cod_data_source_block           for
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7103587