Supramolecular architectures based on p-cymene/ruthenium complexes functionalized with nucleobases
Sce, Fabio; Beobide, Garikoitz; Castillo, Oscar; de Pedro, Imanol; Pérez-Yáñez, Sonia; Reyes, Efraim; CrystEngComm 19 (2017) 6039–; doi:10.1039/C7CE01496A

data_7236499
_publ_section_title
;
 Supramolecular architectures based on p-cymene/ruthenium complexes
 functionalized with nucleobases
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              6039
_journal_paper_doi               10.1039/C7CE01496A
_journal_volume                  19
_journal_year                    2017
_chemical_formula_iupac          '[Ru(C10 H14)(C4 H5 N2 O2)Cl2]'
_chemical_formula_moiety         'C14 H19 Cl2 N3 O2 Ru'
_chemical_formula_sum            'C14 H19 Cl2 N3 O2 Ru'
_chemical_formula_weight         433.29
_chemical_name_systematic
; 
[(p-cymene)bis(chlorido)(5-aminouracil-kN5)ruthenium(II)]
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_audit_update_record
;
2017-09-15 deposited with the CCDC.
2017-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                101.641(6)
_cell_angle_beta                 110.181(6)
_cell_angle_gamma                99.969(5)
_cell_formula_units_Z            2
_cell_length_a                   8.5593(5)
_cell_length_b                   10.1279(7)
_cell_length_c                   11.1478(8)
_cell_measurement_reflns_used    5948
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.03
_cell_measurement_wavelength     0.71073
_cell_volume                     856.87(11)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Sir92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  Xcalibur
_diffrn_measurement_method       \w
_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  0.0175
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5948
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.235
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrysAlis RED (Oxford Diffraction, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.735
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3639
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0268
_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^)+(0.0266P)^2^+1.2075P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0692
_reflns_number_gt                3429
_reflns_number_total             3639
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce01496a2.cif
_cod_data_source_block           Compound-4
_cod_original_cell_volume        856.87(10)
_cod_database_code               7236499
_shelx_res_checksum              49367