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_4301072
_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         'C38 H24 N10 O15 Ru'
_chemical_formula_sum            'C38 H24 N10 O15 Ru'
_chemical_formula_weight         961.74
_chemical_name_common            'Complex 3a'
_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                 92.552(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6234(5)
_cell_length_b                   19.7463(8)
_cell_length_c                   19.6700(8)
_cell_measurement_temperature    123(2)
_cell_volume                     4122.1(3)
_computing_cell_refinement       'Bruker Apex II v1.0 (Bruker AXS, 2005)'
_computing_data_collection       'Bruker Apex II v1.0 (Bruker AXS, 2005)'
_computing_data_reduction        'Bruker Apex II v1.0 (Bruker AXS, 2005)'
_computing_molecular_graphics    'X-seed /PovRay'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker X8 Apex CCD'
_diffrn_measurement_method       'phi and 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  0.0885
_diffrn_reflns_av_sigmaI/netI    0.0628
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            70673
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.463
_exptl_absorpt_correction_T_max  0.9772
_exptl_absorpt_correction_T_min  0.8735
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.075
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         9452
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0581
_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^)+(0.0594P)^2^+8.9748P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1441
_reflns_number_gt                7219
_reflns_number_total             9452
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800972x_si_002_3.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4301072