Ligand Substitution, pH Dependent Deoxygenation, and Linkage Isomerization Reactions of the 2,2'-Bipyridinetetranitroruthenate Dianion
Daniel A. Freedman; Daron E. Janzen; Jennifer L. Vreeland; Hannah M. Tully; Kent R. Mann; Inorganic Chemistry 41 (2002) 3820–3829; doi:10.1021/ic0255205

data_4318274
_publ_section_title
;
 Ligand Substitution, pH Dependent Deoxygenation, and Linkage
 Isomerization Reactions of the 2,2'-Bipyridinetetranitroruthenate Dianion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3820
_journal_page_last               3829
_journal_paper_doi               10.1021/ic0255205
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety         'C10 H8 N6 O7 Ru'
_chemical_formula_sum            'C10 H8 N6 O7 Ru'
_chemical_formula_weight         425.29
_space_group_IT_number           14
_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                 95.169(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3635(5)
_cell_length_b                   13.2109(9)
_cell_length_c                   14.6838(10)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    173(2)
_cell_volume                     1422.61(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0527
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8180
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    1.154
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7809
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.986
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.105
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2522
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0467
_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^)+(0.0790P)^2^+1.0212P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1276
_reflns_number_gt                1884
_reflns_number_total             2522
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0255205_s1_2.cif
_cod_data_source_block           00285
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'multi-scans' was replaced
with 'multi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4318274