Growth Inhibitory Activity of a Bis-Benzimidazole-Bridged Arene Ruthenium Metalla-Rectangle and -Prism
Vajpayee, Vaishali; Lee, Sun mi; Park, Joeng Woo; Dubey, Abhishek; Kim, Hyunuk; Cook, Timothy R.; Stang, Peter J.; Chi, Ki-Whan; Organometallics 32 (2013) 1563–1566; doi:10.1021/om301174s

data_4080145
_publ_section_title
;
 Growth Inhibitory Activity of a Bis-Benzimidazole-Bridged Arene Ruthenium
 Metalla-Rectangle and -Prism
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1563
_journal_page_last               1566
_journal_paper_doi               10.1021/om301174s
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C40 H52 F6 N4 O10 Ru2 S2'
_chemical_formula_weight         1129.11
_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                95.93(3)
_cell_angle_beta                 109.49(3)
_cell_angle_gamma                102.26(3)
_cell_formula_units_Z            4
_cell_length_a                   15.657(3)
_cell_length_b                   16.600(3)
_cell_length_c                   19.979(4)
_cell_measurement_temperature    100(2)
_cell_volume                     4697(2)
_computing_cell_refinement       'DENZO (Z. Otwinowski and W. Minor, 1997)'
_computing_data_collection       'ADSC Quantum software'
_computing_data_reduction        'HKL2000 (Z. Otwinowski and W. Minor, 1997)'
_computing_molecular_graphics    'Materials Studio 5.0'
_computing_publication_material  'Materials Studio 5.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.921
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_source         'Supramolecular Crystallography Beamline 2D'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.75000
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22163
_diffrn_reflns_theta_full        23.78
_diffrn_reflns_theta_max         23.78
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    0.927
_exptl_absorpt_correction_T_max  0.9130
_exptl_absorpt_correction_T_min  0.8013
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL2000
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2296
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.000
_refine_diff_density_min         -1.392
_refine_diff_density_rms         0.258
_refine_ls_extinction_coef       0.0214(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1164
_refine_ls_number_reflns         11266
_refine_ls_number_restraints     104
_refine_ls_restrained_S_all      1.236
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0836
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3084
_refine_ls_wR_factor_ref         0.3228
_reflns_number_gt                5595
_reflns_number_total             11266
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om301174s_si_002.cif
_cod_data_source_block           p-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        4697.2(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4080145