Substituent and Noncovalent Interaction Effects in the Reactivity of Purine Derivatives with Tetracarboxylato-dirhodium(II) Units. Rationalization of a Rare Binding Mode via N3
Pilar Amo-Ochoa; Óscar Castillo; Ross W. Harrington; Félix Zamora; Andrew Houlton; Inorganic Chemistry 52 (2013) 2174–2181; doi:10.1021/ic302602c

data_4333930
_publ_contact_author
;
 Pilar Amo Ochoa. Departamento de Quimica Inorganica.
 Universidad Autonoma de Madrid, E-28049 Madrid, Spain
;
_publ_contact_author_email       pilar.amo@uam.es
_publ_contact_author_fax         '+34-91 497 4833'
_publ_contact_author_phone       '+34-91 497 3200'
_publ_section_title
;
 Substituent and Noncovalent Interaction Effects in the Reactivity of
 Purine Derivatives with Tetracarboxylato-dirhodium(II) Units.
 Rationalization of a Rare Binding Mode via N3
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2174
_journal_page_last               2181
_journal_paper_doi               10.1021/ic302602c
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C30 H44 Cl2 N10 O8 Rh2, 2(C3 H7 N O)'
_chemical_formula_sum            'C36 H58 Cl2 N12 O10 Rh2'
_chemical_formula_weight         1095.66
_chemical_name_systematic
;
[tetrakis[mu-(trimethylacetato)]bis(6-chloro-2aminopurine-kN3)dirhodium(II)]
-dimethylformamide (1/2)"
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.8480(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.9815(2)
_cell_length_b                   22.5288(5)
_cell_length_c                   12.4191(3)
_cell_measurement_reflns_used    27462
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      77.83
_cell_measurement_theta_min      3.76
_cell_volume                     2378.17(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Sir92 (Altamore et al., 1993)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            27462
_diffrn_reflns_theta_full        77.83
_diffrn_reflns_theta_max         77.83
_diffrn_reflns_theta_min         3.76
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.188
_exptl_absorpt_correction_T_max  0.6723
_exptl_absorpt_correction_T_min  0.4119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_description       prism
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.966
_refine_diff_density_min         -1.392
_refine_diff_density_rms         0.262
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.495(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.255
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         9939
_refine_ls_number_restraints     231
_refine_ls_restrained_S_all      1.269
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0467
_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^)+(0.0637P)^2^+4.3991P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1387
_reflns_number_gt                8797
_reflns_number_total             9939
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302602c_si_001_3.cif
_cod_data_source_block           compound-3
_cod_original_cell_volume        2378.16(9)
_cod_database_code               4333930