Synthesis, Characterization, and Crystal Structure of α-[Ru(azpy)2(NO3)2] (azpy = 2-(Phenylazo)pyridine) and the Products of Its Reactions with Guanine Derivatives
Anna C. G. Hotze; Aldrik H. Velders; Franco Ugozzoli; Marina Biagini-Cingi; Anna M. Manotti-Lanfredi; Jaap G. Haasnoot; Jan Reedijk; Inorganic Chemistry 39 (2000) 3838–3844; doi:10.1021/ic000066v

data_4321251
_publ_section_title
;
 Synthesis, Characterization, and Crystal Structure of
 \a-[Ru(azpy)2(NO3)2] (azpy = 2-(Phenylazo)pyridine) and the Products of
 Its Reactions with Guanine Derivatives
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3838
_journal_page_last               3844
_journal_paper_doi               10.1021/ic000066v
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C24 H18 N6 O6 Ru'
_chemical_formula_weight         587.51
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   15.423(5)
_cell_length_b                   14.034(5)
_cell_length_c                   10.970(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2374.4(16)
_computing_structure_refinement  'SHELXL-96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS-96 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7513
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    0.714
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_F_000             1184
_refine_diff_density_max         2.080
_refine_diff_density_min         -1.104
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_coef       0.0076(9)
_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_all   0.890
_refine_ls_goodness_of_fit_obs   1.085
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         6144
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.890
_refine_ls_restrained_S_obs      1.085
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_obs          0.0420
_refine_ls_shift/esd_max         0.310
_refine_ls_shift/esd_mean        0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0795P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1180
_refine_ls_wR_factor_obs         0.1083
_reflns_number_observed          3615
_reflns_number_total             6144
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000066v.cif
_cod_data_source_block           av981
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0795P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0795P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4321251