Asymmetric and Symmetric Dicopper(II) Paddle-Wheel Units with Modified Nucleobases
Hassanein, Khaled; Castillo, Oscar; Gómez-García, Carlos J.; Zamora, Félix; Amo-Ochoa, Pilar; Crystal Growth & Design 15 (2015) 5485–; doi:10.1021/acs.cgd.5b01110

data_4516476
_publ_contact_author
;
 Pilar Amo-Ochoa. Departamento de Quimica Inorganica. 
 Universidad Autonoma de Madrid,
 E-28049 Madrid, Spain
;
_publ_section_title
;
 Asymmetric and Symmetric Dicopper(II) Paddle-Wheel Units with Modified
 Nucleobases
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5485
_journal_paper_doi               10.1021/acs.cgd.5b01110
_journal_volume                  15
_journal_year                    2015
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C32 H40 Cu2 N8 O18 S2, 6(C2 H6 O S)'
_chemical_formula_structural     'C32 H40 Cu2 N8 O18 S2, 6(C2 H6 O S)'
_chemical_formula_sum            'C44 H76 Cu2 N8 O24 S8'
_chemical_formula_weight         1484.69
_chemical_name_systematic
;
[tetrakis{mu-(thymine-1-acetato-KO:KO&#x00B4;)}bis(dimethylsulfoxide)dicopper(II)]-dimethylsulfoxide (1/6)
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_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           SHELXL97
_cell_angle_alpha                64.204(3)
_cell_angle_beta                 89.820(3)
_cell_angle_gamma                79.094(3)
_cell_formula_units_Z            1
_cell_length_a                   9.4516(9)
_cell_length_b                   13.4558(12)
_cell_length_c                   14.2802(11)
_cell_measurement_reflns_used    21745
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.55
_cell_measurement_theta_min      2.60
_cell_volume                     1599.2(2)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_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_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_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  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0579
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21745
_diffrn_reflns_theta_full        25.55
_diffrn_reflns_theta_max         25.55
_diffrn_reflns_theta_min         2.60
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.007
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Sheldrick, 1996)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             774
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.453
_refine_diff_density_min         -1.733
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         5790
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0779
_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^)+(0.1132P)^2^+10.7546P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2049
_refine_ls_wR_factor_ref         0.2280
_reflns_number_gt                4240
_reflns_number_total             5790
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b01110_si_002.cif
_cod_data_source_block           compound-3
_cod_database_code               4516476