Synthesis and CuII Coordination Chemistry of a Patellamide Derivative: Consequences of the Change from the Natural Thiazole/Oxazoline to the Artificial Imidazole Heterocycles
Peter Comba; Nina Dovalil; Graeme R. Hanson; Gerald Linti; Inorganic Chemistry 50 (2011) 5165–5174; doi:10.1021/ic2004694

data_4325275
_publ_contact_author_address
;Universit\"at Heidelberg, 
Anorganisch-Chemisches Institut,
;
_publ_contact_author_email       peter.comba@aci.uni-heidelberg.de
_publ_contact_author_fax         +49-6226-546617
_publ_contact_author_name        'Peter Comba'
_publ_section_title
;
 Synthesis and CuII Coordination Chemistry of a Patellamide Derivative:
 Consequences of the Change from the Natural Thiazole/Oxazoline to the
 Artificial Imidazole Heterocycles
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5165
_journal_page_last               5174
_journal_paper_doi               10.1021/ic2004694
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C41 H64 N12 O5.25'
_chemical_formula_weight         809.04
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      82
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.861(3)
_cell_length_b                   19.861(3)
_cell_length_c                   6.9222(14)
_cell_measurement_temperature    200(2)
_cell_volume                     2730.5(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0947
_diffrn_reflns_av_sigmaI/netI    0.1235
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            13373
_diffrn_reflns_theta_full        28.12
_diffrn_reflns_theta_max         28.12
_diffrn_reflns_theta_min         2.90
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  0.9862
_exptl_absorpt_correction_T_min  0.9652
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.984
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.307
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.107
_refine_diff_density_max         0.934
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.141
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   4(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         3313
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.1452
_refine_ls_R_factor_gt           0.0942
_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^)+(0.1685P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2646
_refine_ls_wR_factor_ref         0.2868
_reflns_number_gt                1636
_reflns_number_total             3313
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2004694_si_003_1.cif
_cod_data_source_block           nd4d
_cod_original_cell_volume        2730.4(8)
_cod_database_code               4325275