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_7702608
_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            'C16 H34 N2 Ni2 O20'
_chemical_formula_weight         691.85
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_date             'Wed Nov  1 21:09:56 2000'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 99.07(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.779(4)
_cell_length_b                   15.561(4)
_cell_length_c                   11.124(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.8
_cell_volume                     1329.7(8)
_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    DirectMethod
_diffrn_measured_fraction_theta_full 0.9984
_diffrn_measured_fraction_theta_max 0.9984
_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  0.022
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3396
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_decay_%        0.09
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.509
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.824
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.728
_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         0.71
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.743
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2379
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.6533
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00016|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0428
_reflns_number_gt                2379
_reflns_number_total             3053
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            b103384k.txt
_cod_data_source_block           '[Ni2(HL)2(H2O)4]8H2O(3')'
_cod_original_cell_volume        1329.7(7)
_cod_original_formula_sum        'C16 H34 N2 O20 Ni2 '
_cod_database_code               7702608