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_4333929
_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_compound_source        'synthesis as described'
_chemical_formula_moiety         'C18 H20 Cl2 N10 O8 Rh2, 16(H2 O)'
_chemical_formula_structural     'C18 H20 Cl2 N10 O8 Rh2, 16(H2 O)'
_chemical_formula_sum            'C18 H52 Cl2 N10 O24 Rh2'
_chemical_formula_weight         1069.42
_chemical_name_systematic
;
[tetrakis(mu-acetato)bis(6-chloro-2-aminopurine-kN3)dirhodium(II)]-water (1/16)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 103.393(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.4531(5)
_cell_length_b                   22.4591(9)
_cell_length_c                   8.1567(3)
_cell_measurement_reflns_used    10808
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      3.28
_cell_volume                     2041.06(15)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2010)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type
'Oxford Diffraction Gemini A Ultra diffractometer'
_diffrn_measurement_method       'thick-slice \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10808
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         3.28
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.034
_exptl_absorpt_correction_T_max  0.8199
_exptl_absorpt_correction_T_min  0.7895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
(SORTAV; Blessing, 1995)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_description       prism
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.856
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         4693
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0402
_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^)+(0.0222P)^2^+5.6404P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0845
_reflns_number_gt                3707
_reflns_number_total             4693
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302602c_si_001_2.cif
_cod_data_source_block           compound-2
_cod_original_cell_volume        2041.06(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4333929