Multidentate Ligands for the Synthesis of Multimetallic Complexes. 2. Formation of a Planar Cu4OH Motif
Abdullahi Mustapha; John Reglinski; Alan R. Kennedy; David R. Armstrong; Jörg Sassmannshausen; Mark Murrie; Inorganic Chemistry 49 (2010) 5350–5352; doi:10.1021/ic100594n

data_4315813
_publ_section_title
;
 Multidentate Ligands for the Synthesis of Multimetallic Complexes. 2.
 Formation of a Planar Cu4OH Motif
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5350
_journal_page_last               5352
_journal_paper_doi               10.1021/ic100594n
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C54 H57.65 Cu3 N6 O8.82'
_chemical_formula_weight         1122.53
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.887(3)
_cell_angle_beta                 86.083(3)
_cell_angle_gamma                85.517(3)
_cell_formula_units_Z            2
_cell_length_a                   12.0221(7)
_cell_length_b                   13.1610(7)
_cell_length_c                   16.4888(9)
_cell_measurement_reflns_used    9584
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.08
_cell_measurement_theta_min      2.50
_cell_volume                     2539.4(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART APEX 2 CCD'
_diffrn_measurement_method       'fine slice omega scans'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.69110
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0759
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19122
_diffrn_reflns_theta_full        24.60
_diffrn_reflns_theta_max         24.60
_diffrn_reflns_theta_min         2.97
_diffrn_standards_decay_%        5
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             1163
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.911
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         9185
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0641P)^2^+2.2281P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1403
_reflns_number_gt                6863
_reflns_number_total             9185
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic100594n_si_001_1.cif
_cod_data_source_block           ssf1475
_cod_database_code               4315813