Stepwise formation of "organometallic boxes" with half-sandwich Ir, Rh and Ru fragments
Han, Ying-Feng; Lin, Yue-Jian; Weng, Lin-Hong; Berke, Heinz; Jin, Guo-Xin; Chemical Communications (Cambridge, United Kingdom)  (2008) 350–352; doi:10.1039/b711809k

data_7113101
_publ_section_title
;
 Stepwise formation of "organometallic boxes" with half-sandwich
 Ir, Rh and Ru fragments
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   3
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              350
_journal_page_last               352
_journal_paper_doi               10.1039/b711809k
_journal_year                    2008
_chemical_formula_sum            'C176 H170 F24 N16 O43 Ru8 S8'
_chemical_formula_weight         4718.32
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.470(7)
_cell_angle_beta                 96.638(7)
_cell_angle_gamma                103.749(7)
_cell_formula_units_Z            2
_cell_length_a                   20.378(9)
_cell_length_b                   21.748(10)
_cell_length_c                   25.173(11)
_cell_measurement_reflns_used    961
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.095
_cell_measurement_theta_min      2.415
_cell_volume                     9570(7)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.913
_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  0.0800
_diffrn_reflns_av_sigmaI/netI    0.1759
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            34246
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.92
_diffrn_standards_decay_%        5.36
_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_T_max  0.8890
_exptl_absorpt_correction_T_min  0.8558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4756
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.519
_refine_diff_density_min         -1.599
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2459
_refine_ls_number_reflns         30756
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.2397
_refine_ls_R_factor_gt           0.1041
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0901P)^2^+144.4311P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2185
_refine_ls_wR_factor_ref         0.3240
_reflns_number_gt                13401
_reflns_number_total             30756
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7102816
_cod_data_source_file            b711809k.txt
_cod_data_source_block           f70321a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/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        9570(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7113101