Four new trinuclear {Cu3(μ3-OH)(oximate)3}(2+) clusters: crystal structure and magnetic behaviour.
Speed, Saskia; Font-Bardía, Mercè; El Fallah, M. Salah; Vicente, Ramon; Dalton transactions (Cambridge, England : 2003) 43 (2014) 16919–16927; doi:10.1039/c4dt02215g

data_7032524
_publ_section_title
;
 Four new trinuclear {Cu3(\m3-OH)(oximate)3}(2+) clusters: crystal
 structure and magnetic behaviour.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16919
_journal_page_last               16927
_journal_paper_doi               10.1039/c4dt02215g
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         '4(C36 H28 Cl2 Cu3 N6 O4), 2(H2O)'
_chemical_formula_sum            'C144 H116 Cl8 Cu12 N24 O18'
_chemical_formula_weight         3516.69
_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                 109.63(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   28.805(11)
_cell_length_b                   10.739(4)
_cell_length_c                   27.103(6)
_cell_measurement_reflns_used    89
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31
_cell_measurement_theta_min      3
_cell_volume                     7897(5)
_computing_cell_refinement       'AUTOMAR (Claudio Klein, 2007)'
_computing_data_collection       'MARXDS (Claudio Klein, 2005)'
_computing_data_reduction        'MARSCALE (Claudio Klein, 2007)'
_computing_molecular_graphics    'ORTEP (Brueggermann and Smith, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.895
_diffrn_measured_fraction_theta_max 0.694
_diffrn_measurement_device_type  'MAR345 with image plate detector'
_diffrn_measurement_method       'phi scan'
_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  0.0564
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            24850
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.40
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    1.782
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3552
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         9842
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0577
_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^)+(0.0871P)^2^+1.8748P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1495
_refine_ls_wR_factor_ref         0.1653
_reflns_number_gt                7754
_reflns_number_total             9842
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02215g1.cif
_cod_data_source_block           complex4
_cod_depositor_comments
'Adding full bibliography for 7032524--7032527.cif.'
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7032524