Trinuclear CuIIMIICuII complexes of an oxamide/dioxime ligand and extension to a bimetallic magnetic compound
Fukita, Nobuo; Ohba, Masaaki; Shiga, Takuya; Ōkawa, Hisashi; Ajiro, Yoshitami; Journal of the Chemical Society, Dalton Transactions  (2001) 64–; doi:10.1039/b006613n

data_7010176
_publ_section_title
;
 Trinuclear CuIIMIICuII complexes of an oxamide/dioxime ligand and
 extension to a bimetallic magnetic compound
;
_journal_issue                   1
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              64
_journal_paper_doi               10.1039/b006613n
_journal_year                    2001
_chemical_formula_moiety         'C44 H50 Cu2 N12 O12 Zn '
_chemical_formula_sum            'C44 H50 Cu2 N12 O12 Zn'
_chemical_formula_weight         1131.42
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.72(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.910(4)
_cell_length_b                   10.245(3)
_cell_length_c                   19.459(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      12.4
_cell_measurement_theta_min      11.0
_cell_volume                     4803.0(18)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    'DIRDIF92 (PATTY)'
_diffrn_measured_fraction_theta_full 0.9989
_diffrn_measured_fraction_theta_max 0.9989
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            5640
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        0.42
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.448
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.926
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.405
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     321
_refine_ls_number_reflns         2082
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.3533
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00010|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0501
_reflns_number_gt                2082
_reflns_number_total             5513
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            b006613n.txt
_cod_data_source_block           Zn[Cu(HL)]2_4DMF
_cod_original_cell_volume        4802(1)
_cod_original_formula_sum        'C44 H50 Cu2 N12 O12 Zn '
_cod_database_code               7010176