Bringing an "Old" Biological Buffer to Coordination Chemistry: New 1D and 3D Coordination Polymers with [Cu4(Hbes)4] Cores for Mild Hydrocarboxylation of Alkanes
Alexander M. Kirillov; Jaime A. S. Coelho; Marina V. Kirillova; M. Fátima C. Guedes da Silva; Dmytro S. Nesterov; Katrin R. Gruenwald; Matti Haukka; Armando J. L. Pombeiro; Inorganic Chemistry 49 (2010) 6390–6392; doi:10.1021/ic1007999

data_4316091
_publ_section_title
;
 Bringing an "Old" Biological Buffer to Coordination Chemistry: New 1D and
 3D Coordination Polymers with [Cu4(Hbes)4] Cores for Mild
 Hydrocarboxylation of Alkanes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6390
_journal_page_last               6392
_journal_paper_doi               10.1021/ic1007999
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C32 H59 Cu4 N4 O23 S4, (O)3, Na'
_chemical_formula_sum            'C32 H59 Cu4 N4 Na O26 S4'
_chemical_formula_weight         1321.22
_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                90.00
_cell_angle_beta                 118.396(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.6049(12)
_cell_length_b                   21.0872(11)
_cell_length_c                   14.0954(9)
_cell_measurement_reflns_used    6191
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.49
_cell_volume                     4864.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19293
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    1.997
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.423
_refine_diff_density_min         -0.958
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         5001
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0624
_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^)+(0.0496P)^2^+69.4624P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1431
_refine_ls_wR_factor_ref         0.1549
_reflns_number_gt                3821
_reflns_number_total             5001
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1007999_si_002_3.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4316091