An irresolute linker: separation, and structural and spectroscopic characterization of the two linkage isomers of a Ru(ii)-(2-(2'-pyridyl)pyrimidine-4-carboxylic acid) complex.
Iengo, E.; Demitri, N.; Balducci, G.; Alessio, E.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 12160–12163; doi:10.1039/c4dt01282h

data_7031618
_publ_section_title
;
 An irresolute linker: separation, and structural and spectroscopic
 characterization of the two linkage isomers of a
 Ru(ii)-(2-(2'-pyridyl)pyrimidine-4-carboxylic acid) complex.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12160
_journal_page_last               12163
_journal_paper_doi               10.1039/c4dt01282h
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C22 H32 N5 P Ru S3, 2(F6 P), C2 H3 N'
_chemical_formula_sum            'C24 H35 F12 N6 P3 Ru S3'
_chemical_formula_weight         925.74
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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
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_cell_measurement_temperature    100(2)
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_computing_cell_refinement       XDS
_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_data_reduction        XDS
_computing_molecular_graphics    'Ortep3 for Windows'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013), Coot'
_computing_structure_solution    Sir2011
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_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type
;
Huber 4-circles Kappa Goniometer, Pilatus 2M detector
;
_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_source         'Elettra Synchrotron - XRD1 BL'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            64617
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         29.978
_diffrn_reflns_theta_min         1.868
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.861
_exptl_absorpt_correction_T_max  1.051
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_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
        Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
        Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.865
_exptl_crystal_description       prism
_exptl_crystal_F_000             3728
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.809
_refine_diff_density_min         -1.931
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.205
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         9523
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.205
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0443P)^2^+7.8685P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0824
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9511
_reflns_number_total             9523
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt01282h2.cif
_cod_data_source_block           Ru_S3_bpy_PTA
_cod_depositor_comments
'Adding full bibliography for 7031615--7031618.cif.'
_cod_original_cell_volume        6593.8
_cod_database_code               7031618
_shelx_estimated_absorpt_t_min   0.882
_shelx_estimated_absorpt_t_max   0.882
_shelxl_version_number           2013-4