Synthesis, structure and magnetic properties of oligometallic systems derived from di- and trinuclear copper(ii) amido-oximate complexes
Kolotilov, Sergey V.; Schollmeyer, Dieter; Thompson, Laurence K.; Golub, Vladimir; Addison, Anthony W.; Pavlishchuk, Vitaly V.; Dalton Transactions  (2008) 3007–3014; doi:10.1039/b802822b

data_7004105
_publ_section_title
;
 Synthesis, structure and magnetic properties of oligometallic systems
 derived from di- and trinuclear copper(ii) amido-oximate complexes
;
_journal_issue                   22
_journal_name_full               'Dalton Transactions'
_journal_page_first              3007
_journal_page_last               3014
_journal_paper_doi               10.1039/b802822b
_journal_year                    2008
_chemical_formula_sum            'C18 H26 Ba Cu3 N12 O16'
_chemical_formula_weight         994.47
_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                 119.647(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.2664(10)
_cell_length_b                   19.1141(11)
_cell_length_c                   11.0179(6)
_cell_measurement_temperature    193(2)
_cell_volume                     3343.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1724
_diffrn_reflns_av_sigmaI/netI    0.1923
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12202
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    3.131
_exptl_absorpt_correction_T_max  0.7659
_exptl_absorpt_correction_T_min  0.5877
_exptl_absorpt_correction_type   numerical
_exptl_crystal_density_diffrn    1.976
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1956
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.869
_refine_diff_density_min         -1.831
_refine_diff_density_rms         0.347
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         4163
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1683
_refine_ls_R_factor_gt           0.0876
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1320P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2043
_refine_ls_wR_factor_ref         0.2459
_reflns_number_gt                2118
_reflns_number_total             4163
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b802822b.txt
_cod_data_source_block           cu3ba
_cod_original_sg_symbol_H-M      ' C 2/c '
_cod_database_code               7004105