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_7236500
_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 H4 N2 O1 S1)Cl2]'
_chemical_formula_moiety         'C14 H18 Cl2 N2 O Ru S'
_chemical_formula_sum            'C14 H18 Cl2 N2 O Ru S'
_chemical_formula_weight         434.33
_chemical_name_systematic
;
[(p-cymene)bis(chlorido)(2-thiouracil-kS2)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                67.308(11)
_cell_angle_beta                 80.069(15)
_cell_angle_gamma                89.881(9)
_cell_formula_units_Z            4
_cell_length_a                   6.6956(13)
_cell_length_b                   15.2432(10)
_cell_length_c                   17.810(3)
_cell_measurement_reflns_used    9728
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.182
_cell_measurement_theta_min      2.265
_cell_volume                     1647.7(5)
_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-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'Sir92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.915
_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  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0795
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9728
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.182
_diffrn_reflns_theta_min         2.265
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.401
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrysAlis RED (Oxford Diffraction, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.161
_refine_diff_density_min         -1.066
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         9728
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0698P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1267
_reflns_number_gt                6775
_reflns_number_total             9728
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce01496a2.cif
_cod_data_source_block           Compound-2
_cod_original_cell_volume        1647.8(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7236500
_cell_oxdiff_twin_number         2
_shelx_res_checksum              48051