Oxamato-Bridged Trinuclear NiIICuIINiII Complexes with Irregular Spin State Structures and a Binuclear NiIICuII Complex with an Unusual Supramolecular Structure: Crystal Structure and Magnetic Properties
En-Qing Gao; Jin-Kui Tang; Dai-Zheng Liao; Zong-Hui Jiang; Shi-Ping Yan; Geng-Lin Wang; Inorganic Chemistry 40 (2001) 3134–3140; doi:10.1021/ic001023h

data_4319815
_publ_contact_author
;
 Dai-Zheng Liao
 Department of Chemistry, Nankai University, Tianjin 300071,China
;
_publ_contact_author_email       ' coord@sun.nankai.edu.cn '
_publ_section_title
;
 Oxamato-Bridged Trinuclear NiIICuIINiII Complexes with Irregular Spin
 State Structures and a Binuclear NiIICuII Complex with an Unusual
 Supramolecular Structure: Crystal Structure and Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3134
_journal_page_last               3140
_journal_paper_doi               10.1021/ic001023h
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C37 H51 Cl2 Cu N10 Ni2 O16.5'
_chemical_formula_weight         1151.74
_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                101.071(3)
_cell_angle_beta                 103.473(3)
_cell_angle_gamma                114.277(3)
_cell_formula_units_Z            2
_cell_length_a                   11.7769(18)
_cell_length_b                   13.955(2)
_cell_length_c                   18.041(3)
_cell_measurement_reflns_used    2434
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.49
_cell_measurement_theta_min      2.58
_cell_volume                     2486.0(7)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       \w
_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  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0900
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10327
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        2.6
_exptl_absorpt_coefficient_mu    1.357
_exptl_absorpt_correction_T_max  0.9353
_exptl_absorpt_correction_T_min  0.8224
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.858
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    refinement
_refine_ls_matrix_type           full
_refine_ls_number_parameters     630
_refine_ls_number_reflns         8671
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.1414
_refine_ls_R_factor_gt           0.0629
_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^)+(0.0950P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1489
_refine_ls_wR_factor_ref         0.1907
_reflns_number_gt                4214
_reflns_number_total             8671
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic001023h_2.cif
_cod_data_source_block           1
_cod_original_formula_sum        'C37 H51 Cl2 Cu N10 Ni2 O16.50'
_cod_database_code               4319815