Crystal Structure of Octahedral Coordinated Trinuclear Cu(II) Complex 1,1,1-Tris(N-salicylideneaminomethyl)ethane
Yokoyama, Takashi; Okano, Masanori; Yoshise, Masakazu; Toda, Masanori; Akashi, Haruo; Zenki, Michio; X-ray Structure Analysis Online 26 (2010) 37–38; doi:10.2116/xraystruct.26.37

data_1542435
_publ_section_title
;
 Crystal Structure of Octahedral Coordinated Trinuclear Cu(II) Complex
 1,1,1-Tris(N-salicylideneaminomethyl)ethane
;
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              37
_journal_page_last               38
_journal_paper_doi               10.2116/xraystruct.26.37
_journal_volume                  26
_journal_year                    2010
_chemical_formula_moiety         'C52 H48 Cu3 N6 O6 '
_chemical_formula_sum            'C52 H48 Cu3 N6 O6'
_chemical_formula_weight         1043.63
_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                90.0000
_cell_angle_beta                 117.781(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   18.806(3)
_cell_length_b                   12.832(2)
_cell_length_c                   20.966(4)
_cell_measurement_reflns_used    18737
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.0
_cell_volume                     4476.3(14)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR2002
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  'Rigaku RAXIS-IV'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.074
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13249
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.473
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_correction_T_min  0.595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             2148.00
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.99
_refine_diff_density_min         -1.12
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4168
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0028Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1443
_reflns_number_gt                3529
_reflns_number_total             4185
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            26_37_1.cif
_cod_data_source_block           '_040809y__________________'
_cod_original_cell_volume        4476.4(14)
_cod_original_formula_sum        'C52 H48 Cu3 N6 O6 '
_cod_database_code               1542435