Stepwise Formation of Molecular Rectangles of Half-Sandwich Rhodium and Ruthenium Complexes Containing Bridging Chloranilate Ligands
Han, Ying-Feng; Jia, Wei-Guo; Lin, Yue-Jian; Jin, Guo-Xin; Organometallics 27 (2008) 5002–; doi:10.1021/om800490s

data_4071966
_publ_section_title
;
 Stepwise Formation of Molecular Rectangles of Half-Sandwich Rhodium and
 Ruthenium Complexes Containing Bridging Chloranilate Ligands
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              5002
_journal_paper_doi               10.1021/om800490s
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C80 H76 Cl4 F12 N4 O20 Ru4 S4'
_chemical_formula_weight         2315.77
_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                 115.138(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.72(2)
_cell_length_b                   14.441(15)
_cell_length_c                   20.72(2)
_cell_measurement_reflns_used    975
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.967
_cell_measurement_theta_min      2.429
_cell_volume                     5342(9)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1066
_diffrn_reflns_av_sigmaI/netI    0.1621
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21701
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        6.99
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_T_max  0.9231
_exptl_absorpt_correction_T_min  0.8878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.910
_refine_diff_density_min         -1.535
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.865
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         9377
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.865
_refine_ls_R_factor_all          0.1339
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0929P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1453
_refine_ls_wR_factor_ref         0.1828
_reflns_number_gt                4421
_reflns_number_total             9377
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800490s_si_001.cif
_cod_data_source_block           Complex_4d
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        5342(10)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4071966