Self-assembly of Ru(4) and Ru(8) assemblies by coordination using organometallic Ru(II)(2) precursors: Synthesis, characterization and properties.
Shanmugaraju, Sankarasekaran; Samanta, Dipak; Mukherjee, Partha Sarathi; Beilstein journal of organic chemistry 8 (2012) 313–322; doi:10.3762/bjoc.8.34

data_4029730
_publ_section_title
;
 Self-assembly of Ru(4) and Ru(8) assemblies by coordination using
 organometallic Ru(II)(2) precursors: Synthesis, characterization and
 properties.
;
_journal_name_full               'Beilstein journal of organic chemistry'
_journal_page_first              313
_journal_page_last               322
_journal_paper_doi               10.3762/bjoc.8.34
_journal_volume                  8
_journal_year                    2012
_chemical_formula_moiety         'C62 H70 N8 O8 Ru4, 4(C F3 O3 S)'
_chemical_formula_sum            'C66 H70 F12 N8 O20 Ru4 S4'
_chemical_formula_weight         2055.82
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      88
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   27.975(5)
_cell_length_b                   27.975(5)
_cell_length_c                   48.786(17)
_cell_measurement_reflns_used    9434
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      2.22
_cell_volume                     38180(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker smart'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep III'
_computing_publication_material  'WinGX v1.80.05'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.2522
_diffrn_reflns_av_sigmaI/netI    0.1529
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            193336
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_T_max  0.9540
_exptl_absorpt_correction_T_min  0.9040
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular plate like'
_exptl_crystal_F_000             16480
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.098
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1040
_refine_ls_number_reflns         18769
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.3104
_refine_ls_R_factor_gt           0.1152
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.002
_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          0.2819
_refine_ls_wR_factor_ref         0.4337
_reflns_number_gt                5366
_reflns_number_total             18769
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            1860-5397-8-34-S2.cif
_cod_data_source_block           complex-2a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/Beilstein/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        38179(16)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4029730