Synthesis, structure, and magnetic properties of discrete d–f heterodinuclear complexes designed from tetrahedrally distorted [Cu(salabza)] (H2salabza = N,N '-bis(salicylidene)-2-aminobenzylamine) and [Ln(hfac)3] (Hhfac = 1,1,1,5,5,5-hexafluoroacetylacetone, Ln = Gd or Lu)
Sasaki, Miwa; Manseki, Kazuhiro; Horiuchi, Hiroaki; Kumagai, Motoko; Sakamoto, Masatomi; Sakiyama, Hiroshi; Nishida, Yuzo; Sakai, Masahiro; Sadaoka, Yoshihiko; Ohba, Masaaki; Ōkawa, Hisashi; Journal of the Chemical Society, Dalton Transactions  (2000) 259–; doi:10.1039/a907423f

data_7008965
_publ_section_title
;
 Synthesis, structure, and magnetic properties of discrete d--f
 heterodinuclear complexes designed from tetrahedrally distorted
 [Cu(salabza)]
 (H2salabza&#x2005;=&#x2005;N,N&#x200A;'-bis(salicylidene)-2-aminobenzylamine)
 and [Ln(hfac)3]
 (Hhfac&#x2005;=&#x2005;1,1,1,5,5,5-hexafluoroacetylacetone,
 Ln&#x2005;=&#x2005;Gd or Lu)
;
_journal_issue                   3
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              259
_journal_paper_doi               10.1039/a907423f
_journal_year                    2000
_chemical_formula_moiety         'C21 H16 Cu N2 O2 '
_chemical_formula_sum            'C21 H16 Cu N2 O2'
_chemical_formula_weight         391.92
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Sun Oct 31 17:48:41 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 98.86(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.516(2)
_cell_length_b                   8.972(2)
_cell_length_c                   16.562(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      13.8
_cell_volume                     1690.8(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku AFC5S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.08351
_diffrn_orient_matrix_UB_12      0.03437
_diffrn_orient_matrix_UB_13      0.00631
_diffrn_orient_matrix_UB_21      0.02664
_diffrn_orient_matrix_UB_22      -0.10566
_diffrn_orient_matrix_UB_23      -0.00303
_diffrn_orient_matrix_UB_31      -0.00628
_diffrn_orient_matrix_UB_32      0.00884
_diffrn_orient_matrix_UB_33      -0.06071
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_av_sigmaI/netI    0.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4260
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         0.00
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        -0.71
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.310
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.962
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             804.00
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.29
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.530
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     284
_refine_ls_number_reflns         2303
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0000
_refine_ls_R_factor_gt           0.0000
_refine_ls_shift/su_max          0.0110
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00001|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0000
_refine_ls_wR_factor_ref         0.0260
_reflns_number_gt                0
_reflns_number_total             4126
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            a907423f.txt
_cod_data_source_block           '[Cu(salbza)]'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_reflns_observed_expression' tag replaced with
'_reflns_threshold_expression' tag as specified in the replacement
file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_site_calc_flags'
tag replaced with '_atom_site_calc_flag' tag as specified in the
replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_type_scat_imag'
tag replaced with '_atom_type_scat_dispersion_imag' tag as specified
in the replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 3137 2015-03-23 15:08:43Z antanas 
;
_cod_original_cell_volume        1690.8(6)
_cod_original_sg_symbol_H-M      'P 21/c       '
_cod_original_formula_sum        'C21 H16 Cu N2 O2 '
_cod_database_code               7008965