A chiral C3-symmetric hexanuclear triangular-prismatic copper(ii) cluster derived from a highly modular dipeptidic N,N′-terephthaloyl-bis(S-aminocarboxylato) ligand
Wisser, Barbara; Chamayou, Anne-Christine; Miller, Robert; Scherer, Wolfgang; Janiak, Christoph; CrystEngComm 10 (2008) 461–; doi:10.1039/b717207a

data_7201864
_publ_section_title
;
 A chiral C3-symmetric hexanuclear triangular-prismatic copper(ii)
 cluster derived from a highly modular dipeptidic
 N,N&#x2032;-terephthaloyl-bis(S-aminocarboxylato) ligand
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              461
_journal_paper_doi               10.1039/b717207a
_journal_volume                  10
_journal_year                    2008
_chemical_absolute_configuration rmad
_chemical_formula_moiety
'C163 H156 Cu6 N12 O58.38, 3(O2.98), 1.11(O), 0.69(O), 0.72(O)'
_chemical_formula_sum            'C163 H156 Cu6 N12 O70'
_chemical_formula_weight         3784.24
_chemical_name_common
;
Tris(aqua-ethanol-di(mu4-terephthaloyl-bis(L-
phenylalaninato))dicopper(ii)) hydrate
;
_chemical_name_systematic
;
Tris[aqua-ethanol-di(\m4-terephthaloyl-
bis(L-phenylalaninato))dicopper(II)] hydrate
;
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   39.7978(3)
_cell_length_b                   39.7978(3)
_cell_length_c                   10.1735(2)
_cell_measurement_reflns_used    2297
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      18.96
_cell_measurement_theta_min      2.32
_cell_volume                     13954.7(3)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Diamond (Crystal Impact, 2006)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII AXS CCD diffractometer'
_diffrn_measurement_method       '\w scans'
_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  0.1351
_diffrn_reflns_av_sigmaI/netI    0.1303
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            46114
_diffrn_reflns_theta_full        25.70
_diffrn_reflns_theta_max         25.70
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.765
_exptl_absorpt_correction_T_max  0.9527
_exptl_absorpt_correction_T_min  0.8237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             5856
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.012(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         11811
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0352P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.1140
_reflns_number_gt                7411
_reflns_number_total             11811
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b717207a.txt
_cod_data_source_block           barbl
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     R3
_cod_original_sg_symbol_H-M      R3
_cod_database_code               7201864