Chloro and Azido Diruthenium Complexes Bearing Electron-Rich N,N',N''-Triphenylguanidinate Ligands
József S. Pap; Jamie L. Snyder; Paula M. B. Piccoli; John F. Berry; Inorganic Chemistry 48 (2009) 9846–9852; doi:10.1021/ic901419w

data_4303418
_publ_contact_author_address
;
Department of Chemistry
University of Wisconsin-Madison
1101 University Ave
Madison
WI
53706
;
_publ_contact_author_email       berry@chem.wisc.edu
_publ_contact_author_name        'John F. Berry'
_publ_contact_author_phone       6082627534
_publ_section_title
;
Chloro and Azido Diruthenium Complexes Bearing
Electron-Rich N,N',N''-Triphenylguanidinate Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9846
_journal_page_last               9852
_journal_paper_doi               10.1021/ic901419w
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         Ru2(C19H16N3)3(C2H3O2)Cl,CH2Cl2
_chemical_formula_sum            'C60 H53 Cl3 N9 O2 Ru2'
_chemical_formula_weight         1240.60
_chemical_name_common            Ru2(TPG)3(OAc)Cl,CH2Cl2
_chemical_name_systematic
; 
 ? 
;
_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
_audit_update_record
;
2008-08-13 # Formatted by publCIF
;
_cell_angle_alpha                117.755(3)
_cell_angle_beta                 102.374(3)
_cell_angle_gamma                92.495(3)
_cell_formula_units_Z            2
_cell_length_a                   10.909(2)
_cell_length_b                   16.533(3)
_cell_length_c                   17.406(3)
_cell_measurement_reflns_used    9180
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.06
_cell_volume                     2676.0(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0736
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28302
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.768
_exptl_absorpt_correction_T_max  0.9271
_exptl_absorpt_correction_T_min  0.7286
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             1262
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.517
_refine_diff_density_min         -1.615
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         10791
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0595
_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^)+(0.0755P)^2^+6.3512P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1415
_refine_ls_wR_factor_ref         0.1511
_reflns_number_gt                7971
_reflns_number_total             10791
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901419w_si_001_2.cif
_cod_data_source_block           1.CH2Cl2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        2675.9(9)
_cod_database_code               4303418