Topologically Unique Heterometallic CuII/Li Coordination Polymers Self-Assembled from N,N-bis(2-Hydroxyethyl)-2-aminoethanesulfonic Acid Biobuffer: Versatile Catalyst Precursors for Mild Hydrocarboxylation of Alkanes to Carboxylic Acids
Marina V. Kirillova; Alexander M. Kirillov; André N. C. Martins; Claudia Graiff; Antonio Tiripicchio; Armando J. L. Pombeiro; Inorganic Chemistry 51 (2012) 5224–5234; doi:10.1021/ic300123d

data_4329092
_publ_section_title
;
 Topologically Unique Heterometallic CuII/Li Coordination Polymers
 Self-Assembled from N,N-bis(2-Hydroxyethyl)-2-aminoethanesulfonic Acid
 Biobuffer: Versatile Catalyst Precursors for Mild Hydrocarboxylation of
 Alkanes to Carboxylic Acids
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5224
_journal_page_last               5234
_journal_paper_doi               10.1021/ic300123d
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C31 H67 Cu4 Li N4 O27 S4'
_chemical_formula_weight         1317.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(2)
_cell_angle_beta                 113.741(2)
_cell_angle_gamma                90.000(2)
_cell_formula_units_Z            4
_cell_length_a                   18.165(3)
_cell_length_b                   20.857(4)
_cell_length_c                   14.123(3)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      21
_cell_measurement_theta_min      10
_cell_volume                     4897.9(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'BRUKER SMART 1000'
_diffrn_measurement_method       'omega scan'
_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  0.0968
_diffrn_reflns_av_sigmaI/netI    0.0826
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28584
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    1.977
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.7999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5619
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0569
_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^)+(0.0337P)^2^+19.1371P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1137
_reflns_number_gt                3619
_reflns_number_total             5619
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300123d_si_002.cif
_cod_data_source_block           anm003
_cod_original_cell_volume        4898.0(16)
_cod_database_code               4329092