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_7113099
_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            'C26 H34 Cl4 F6 O10 Rh2 S2'
_chemical_formula_weight         1032.27
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 108.711(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.50(2)
_cell_length_b                   9.437(14)
_cell_length_c                   14.50(2)
_cell_measurement_reflns_used    738
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.254
_cell_measurement_theta_min      2.618
_cell_volume                     1879(5)
_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 0.953
_diffrn_measured_fraction_theta_max 0.953
_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  0.1539
_diffrn_reflns_av_sigmaI/netI    0.1530
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7714
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        26.16
_exptl_absorpt_coefficient_mu    1.352
_exptl_absorpt_correction_T_max  0.7929
_exptl_absorpt_correction_T_min  0.7287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.906
_refine_diff_density_min         -1.239
_refine_diff_density_rms         0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         4082
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0738
_refine_ls_shift/su_max          0.085
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0941P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1721
_refine_ls_wR_factor_ref         0.1864
_reflns_number_gt                2551
_reflns_number_total             4082
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7102814
_cod_data_source_file            b711809k.txt
_cod_data_source_block           f70108d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        1880(5)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7113099