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_7032526
_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         '2(C37 H35 Br Cu3 N9 O7 P), 7(H2 O)'
_chemical_formula_sum            'C74 H84 Br2 Cu6 N18 O21 P2'
_chemical_formula_weight         2164.59
_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                109.133(4)
_cell_angle_beta                 95.518(4)
_cell_angle_gamma                113.774(3)
_cell_formula_units_Z            1
_cell_length_a                   12.302(3)
_cell_length_b                   13.355(3)
_cell_length_c                   15.779(5)
_cell_measurement_reflns_used    4775
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      26.562
_cell_measurement_theta_min      2.238
_cell_volume                     2161.8(10)
_computing_cell_refinement       'BRUKER Smart'
_computing_data_collection       'BRUKER Smart'
_computing_data_reduction        'BRUKER Smart'
_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, 1990)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker CCD SMART1000'
_diffrn_measurement_method       'omega and phi 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  0.0635
_diffrn_reflns_av_sigmaI/netI    0.0723
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8171
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    2.490
_exptl_absorpt_correction_T_max  0.76
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.878
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         8171
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0418
_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^)+(0.0553P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1156
_reflns_number_gt                5744
_reflns_number_total             8171
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02215g1.cif
_cod_data_source_block           complex2
_cod_depositor_comments
'Adding full bibliography for 7032524--7032527.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7032526