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_4325276
_publ_contact_author_address
;Universit\"at Heidelberg, 
Anorganisch-Chemisches Institut,
;
_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_moiety         'C40 H62 Cu2 N12 O7, Cl O4, 2(H2 O) '
_chemical_formula_sum            'C40 H66 Cl Cu2 N12 O13'
_chemical_formula_weight         1085.58
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                 102.09(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.876(2)
_cell_length_b                   11.599(2)
_cell_length_c                   18.240(4)
_cell_measurement_temperature    200(2)
_cell_volume                     2456.8(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 0.915
_diffrn_measured_fraction_theta_max 0.915
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1395
_diffrn_reflns_av_sigmaI/netI    0.1342
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29065
_diffrn_reflns_theta_full        30.47
_diffrn_reflns_theta_max         30.47
_diffrn_reflns_theta_min         2.57
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.993
_exptl_absorpt_correction_T_max  0.9559
_exptl_absorpt_correction_T_min  0.8772
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_description       plate
_exptl_crystal_F_000             1138
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.059
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.847
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         6841
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.847
_refine_ls_R_factor_all          0.1206
_refine_ls_R_factor_gt           0.0503
_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^)+(0.0470P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1262
_reflns_number_gt                3384
_reflns_number_total             6841
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2004694_si_003_2.cif
_cod_data_source_block           nd8b
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               4325276