Selective Formation of Heterometallic Ru-Ag Supramolecules via Stoichiometric Control of Multiple Different Tectons.
Park, Yu Jin; Ryu, Ji Yeon; Begum, Halima; Lee, Min Hyung; Stang, Peter J.; Lee, Junseong; Journal of the American Chemical Society 137 (2015) 5863–5866; doi:10.1021/jacs.5b01253

data_4123784
_publ_section_title
;
 Selective Formation of Heterometallic Ru-Ag Supramolecules via
 Stoichiometric Control of Multiple Different Tectons.
;
_journal_issue                   18
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5863
_journal_page_last               5866
_journal_paper_doi               10.1021/jacs.5b01253
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C94.5 H108 F12 N16 O21.5 Ru6 S4'
_chemical_formula_weight         2774.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 90.101(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.621(7)
_cell_length_b                   14.879(4)
_cell_length_c                   27.483(7)
_cell_measurement_temperature    296(2)
_cell_volume                     10886(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_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  0.0957
_diffrn_reflns_av_sigmaI/netI    0.1511
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            28407
_diffrn_reflns_theta_full        22.63
_diffrn_reflns_theta_max         22.63
_diffrn_reflns_theta_min         0.76
_exptl_absorpt_coefficient_mu    0.983
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5580
_refine_diff_density_max         1.002
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1418
_refine_ls_number_reflns         13946
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.1406
_refine_ls_R_factor_gt           0.0715
_refine_ls_shift/su_max          3.090
_refine_ls_shift/su_mean         0.024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0823P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1516
_refine_ls_wR_factor_ref         0.1828
_reflns_number_gt                7749
_reflns_number_total             13946
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b01253_si_003.cif
_cod_data_source_block           yj9-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_cell_volume        10885(5)
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_original_formula_sum        'C94.50 H108 F12 N16 O21.50 Ru6 S4'
_cod_database_code               4123784