Ruthenium(II) Complexes Incorporating 2-(2'-Pyridyl)pyrimidine-4-carboxylic Acid
Nickita Nickita; Gilles Gasser; Pauline Pearson; Matthew J. Belousoff; Lai Y. Goh; Alan M. Bond; Glen B. Deacon; Leone Spiccia; Inorganic Chemistry 48 (2009) 68–81; doi:10.1021/ic800972x

data_4301070
_publ_section_title
;
Ruthenium(II) Complexes Incorporating
2-(2'-Pyridyl)pyrimidine-4-carboxylic Acid
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              68
_journal_page_last               81
_journal_paper_doi               10.1021/ic800972x
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C12 H9 Cl2 N3 O5 Ru'
_chemical_formula_sum            'C12 H9 Cl2 N3 O5 Ru'
_chemical_formula_weight         447.19
_chemical_name_common            '[Ru(II)(cppH)(CO)2Cl2].H2O'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 111.55(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.111(2)
_cell_length_b                   8.190(1)
_cell_length_c                   13.320(2)
_cell_measurement_reflns_used    115
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      4
_cell_volume                     1533.2(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       'thin slice phi/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  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17591
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         30.30
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    1.399
_exptl_absorpt_correction_T_max  0.9726
_exptl_absorpt_correction_T_min  0.8501
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.937
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         4578
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0343
_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^)+(0.0314P)^2^+0.4106P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0740
_reflns_number_gt                3570
_reflns_number_total             4578
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800972x_si_002_1.cif
_cod_data_source_block           Precursor
_cod_original_cell_volume        1533.0(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4301070