Dinuclear CuII and NiII complexes of 3-formylsalicylic acid oxime: cis/trans topology and extension of a cis-CuII2 complex to a pentanuclear CuIICuIIMnIICuIICuII complex
Ikeda, Kazuhide; Ohba, Masaaki; ÅŒkawa, Hisashi; Journal of the Chemical Society, Dalton Transactions  (2001) 3119–; doi:10.1039/b103384k

data_7702609
_publ_section_title
;
 Dinuclear CuII and NiII complexes of 3-formylsalicylic acid oxime:
 cis/trans topology and extension of a cis-CuII2 complex to a pentanuclear
 CuIICuIIMnIICuIICuII complex
;
_journal_issue                   20
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3119
_journal_paper_doi               10.1039/b103384k
_journal_year                    2001
_chemical_formula_sum            'C38 H48 Cu4 Mn N6 O26'
_chemical_formula_weight         1313.94
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Wed Nov  1 22:56:37 2000'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                94.744(2)
_cell_angle_beta                 99.760(2)
_cell_angle_gamma                77.517(3)
_cell_formula_units_Z            1
_cell_length_a                   11.2151(7)
_cell_length_b                   13.1298(7)
_cell_length_c                   8.2073(4)
_cell_measurement_reflns_used    5077
_cell_measurement_temperature    183.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.9
_cell_volume                     1161.56(11)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    DirectMethod
_diffrn_measured_fraction_theta_full 0.9861
_diffrn_measured_fraction_theta_max 0.9861
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10852
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    2.167
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.55
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.270
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     340
_refine_ls_number_reflns         3506
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.0143
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00040|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0389
_reflns_number_gt                3506
_reflns_number_total             5246
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            b103384k.txt
_cod_data_source_block           '[Mn{Cu2(HL)(L)}2(H2O)4]4H2O.2dmf'
_cod_original_cell_volume        1161.6(1)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C38 H48 Cu4 N6 Mn O26 '
_cod_database_code               7702609