Synthesis and characterization of molecular rectangles of half-sandwich p-cymene ruthenium complexes bearing oxamidato ligands
Zhang, Wan-Zheng; Han, Ying-Feng; Lin, Yue-Jian; Jin, Guo-Xin; Dalton Transactions  (2009) 8426–8431; doi:10.1039/b909357e

data_7002388
_publ_section_title
;
 Synthesis and characterization of molecular rectangles of
 half-sandwich p-cymene ruthenium complexes bearing oxamidato ligands
;
_journal_issue                   39
_journal_name_full               'Dalton Transactions'
_journal_page_first              8426
_journal_page_last               8431
_journal_paper_doi               10.1039/b909357e
_journal_year                    2009
_chemical_formula_sum            'C93.3 H94.6 Cl2.6 F12 N8 O16 Ru4 S4'
_chemical_formula_weight         2436.66
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 101.970(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.896(13)
_cell_length_b                   20.555(10)
_cell_length_c                   21.037(11)
_cell_measurement_reflns_used    784
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.291
_cell_measurement_theta_min      2.276
_cell_volume                     10954(10)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0694
_diffrn_reflns_av_sigmaI/netI    0.1419
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24569
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         1.28
_diffrn_standards_decay_%        4.44
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_T_max  0.9279
_exptl_absorpt_correction_T_min  0.8629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4914
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.240
_refine_diff_density_min         -1.006
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.790
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         10778
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.792
_refine_ls_R_factor_all          0.1455
_refine_ls_R_factor_gt           0.0662
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0883P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1619
_refine_ls_wR_factor_ref         0.1834
_reflns_number_gt                3964
_reflns_number_total             10778
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b909357e.txt
_cod_data_source_block           f81129a
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        10954(9)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C93.30 H94.60 Cl2.60 F12 N8 O16 Ru4 S4'
_cod_database_code               7002388