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_7004106
_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            'C9 H13 Cu1.5 Mn0.5 N6 O9.5'
_chemical_formula_weight         480.03
_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                 113.88(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.315(11)
_cell_length_b                   16.8866(14)
_cell_length_c                   11.475(8)
_cell_measurement_temperature    298(2)
_cell_volume                     3600(3)
_computing_cell_refinement       'Enraf Nonius Software V5'
_computing_data_collection       'Enraf Nonius Software V5'
_computing_data_reduction        'Corinc (Dr\"ager, 1971)'
_computing_molecular_graphics    'PLATON (Spek, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare, 1994)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0772
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5368
_diffrn_reflns_theta_full        29.95
_diffrn_reflns_theta_max         29.95
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    2.182
_exptl_absorpt_correction_T_max  0.6948
_exptl_absorpt_correction_T_min  0.4084
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.968
_refine_diff_density_min         -0.997
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         5239
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1543
_refine_ls_R_factor_gt           0.0672
_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^)+(0.0631P)^2^+26.4528P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1540
_refine_ls_wR_factor_ref         0.1880
_reflns_number_gt                2785
_reflns_number_total             5239
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b802822b.txt
_cod_data_source_block           sk1911
_cod_original_cell_volume        3599(3)
_cod_original_sg_symbol_H-M      ' c 2/c '
_cod_original_formula_sum        'C9 H13 Cu1.50 Mn0.50 N6 O9.50'
_cod_database_code               7004106