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_4301071
_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         'C30 H22 F6 N7 O6 P Ru'
_chemical_formula_sum            'C30 H22 F6 N7 O6 P Ru'
_chemical_formula_weight         822.59
_chemical_name_common            1a
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 106.02(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.954(5)
_cell_length_b                   13.640(3)
_cell_length_c                   21.072(4)
_cell_measurement_reflns_used    516
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      4
_cell_volume                     6618(3)
_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 0.997
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_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  0.1240
_diffrn_reflns_av_sigmaI/netI    0.0960
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            35618
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  0.9303
_exptl_absorpt_correction_T_min  0.8825
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Rectangular Prism'
_exptl_crystal_F_000             3296
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.874
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         6484
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.1345
_refine_ls_R_factor_gt           0.0809
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0335P)^2^+83.8824P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1568
_refine_ls_wR_factor_ref         0.1754
_reflns_number_gt                4278
_reflns_number_total             6484
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800972x_si_002_2.cif
_cod_data_source_block           1a
_cod_original_cell_volume        6617(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4301071